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CAS 1599441-71-0 Super-TDU molecular structure lightbox
CAS RN: 1599441-71-0

Super-TDU

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  • Product code: starshine_CAS1599441-71-0
  • Purity/Analytical Methods: >99.0%
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1599441-71-0 / 5-amino-4-[[1-[1-[6-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[2-[6-amino-1-[1-[2-[[4-amino-2-[2-[[2-[[6-amino-2-[[1-[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[2-[2-(1-hydroxy-3-oxopropan-2-yl)hydrazinyl]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1,2,6-trioxohexan-3-yl]hydrazinyl]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Standard CAS: 1599441-71-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1599441-71-0
Multi CAS
No
Molecular Formula
C237H370N66O69S
Molecular Weight
5280.000000
Exact Mass
5278.726036
SMILES
CCC(C)C(C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)C(=O)C(CCC(=O)N)NNC(C(C)O)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N4CCCC4C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CCCCN)C(=O)N7CCCC7C(=O)N8CCCC8C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC9=CNC1=CC=CC=C19)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NNC(CO)C=O
InChI
InChI=1S/C237H370N66O69S/c1-23-125(16)189(291-206(343)146(72-75-174(243)313)270-209(346)151(93-120(6)7)277-212(349)155(98-134-106-254-138-58-34-33-57-137(134)138)284-228(365)191(129(20)310)293-218(355)158(102-182(322)323)262-179(318)110-256-198(335)149(91-118(2)3)275-219(356)165(115-307)287-203(340)141(59-35-39-78-238)266-196(333)126(17)260-207(344)152(95-131-51-27-24-28-52-131)278-213(350)156(99-135-107-251-117-259-135)281-214(351)159(103-183(324)325)282-215(352)161(105-185(328)329)285-226(363)186(122(10)11)296-294-136(112-304)113-305)225(362)258-108-177(316)255-109-178(317)264-164(114-306)199(336)257-111-180(319)263-163(101-176(245)315)232(369)300-86-46-66-168(300)222(359)271-143(61-37-41-80-240)205(342)292-190(128(19)309)227(364)261-127(18)197(334)274-157(100-175(244)314)217(354)289-187(123(12)13)234(371)298-84-45-65-167(298)194(331)193(330)139(71-74-173(242)312)295-297-192(130(21)311)229(366)290-188(124(14)15)235(372)302-88-49-69-171(302)223(360)272-147(77-90-373-22)204(341)268-145(64-44-83-253-237(249)250)201(338)276-150(92-119(4)5)208(345)269-144(63-43-82-252-236(247)248)200(337)267-142(60-36-40-79-239)202(339)286-162(94-121(8)9)231(368)299-85-47-67-169(299)224(361)283-160(104-184(326)327)216(353)288-166(116-308)220(357)280-154(97-133-55-31-26-32-56-133)211(348)279-153(96-132-53-29-25-30-54-132)210(347)273-148(62-38-42-81-241)230(367)303-89-50-70-172(303)233(370)301-87-48-68-170(301)221(358)265-140(195(246)332)73-76-181(320)321/h24-34,51-58,106-107,112,117-130,136,139-172,186-192,254,294-297,305-311H,23,35-50,59-105,108-111,113-116,238-241H2,1-22H3,(H2,242,312)(H2,243,313)(H2,244,314)(H2,245,315)(H2,246,332)(H,251,259)(H,255,316)(H,256,335)(H,257,336)(H,258,362)(H,260,344)(H,261,364)(H,262,318)(H,263,319)(H,264,317)(H,265,358)(H,266,333)(H,267,337)(H,268,341)(H,269,345)(H,270,346)(H,271,359)(H,272,360)(H,273,347)(H,274,334)(H,275,356)(H,276,338)(H,277,349)(H,278,350)(H,279,348)(H,280,357)(H,281,351)(H,282,352)(H,283,361)(H,284,365)(H,285,363)(H,286,339)(H,287,340)(H,288,353)(H,289,354)(H,290,366)(H,291,343)(H,292,342)(H,293,355)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H4,247,248,252)(H4,249,250,253)
InChIKey
VNAMPXYTTUOEFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
373
Aromatic heavy atom count
32
Fraction Csp3
0.63
Rotatable bonds
171
H-bond acceptors
76
H-bond donors
71
Molar refractivity
1333.6
TPSA
2142.9

LogP / Solubility

WLOGP
-23.03
MLOGP
-19.65
XLogP3
-25.5
Consensus LogP
-22.73
Log S (ESOL)
-6.85
Class (ESOL)
Insoluble
Log S (Ali)
-26.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-35.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-51.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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