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CAS 220673-95-0 ANTISAUVAGINE-30 molecular structure lightbox
CAS RN: 220673-95-0

ANTISAUVAGINE-30

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Batchno.20250406 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS220673-95-0
  • Purity/Analytical Methods: >99.0%
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220673-95-0 / 2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[4-amino-2-[2-[2-[[5-amino-2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[5-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

Standard CAS: 220673-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220673-95-0
Multi CAS
No
Molecular Formula
C161H273N47O47S
Molecular Weight
3651.200000
Exact Mass
3650.017125
SMILES
CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC2=CC=CC=C2)N
InChI
InChI=1S/C161H273N47O47S/c1-21-84(14)126(205-145(240)105(51-58-124(221)222)195-157(252)127(85(15)22-2)206-146(241)106(59-66-256-20)193-137(232)96(42-30-34-63-165)182-138(233)97(43-35-64-177-160(172)173)186-147(242)107(67-79(4)5)199-150(245)110(70-82(10)11)202-152(247)112(73-91-77-176-78-179-91)197-132(227)92(166)72-90-37-25-24-26-38-90)156(251)194-104(50-57-123(219)220)144(239)185-94(40-28-32-61-163)135(230)190-101(47-54-118(169)212)141(236)192-103(49-56-122(217)218)143(238)184-95(41-29-33-62-164)136(231)191-102(48-55-121(215)216)142(237)183-93(39-27-31-60-162)134(229)189-100(46-53-117(168)211)140(235)188-99(45-52-116(167)210)133(228)181-87(17)130(225)180-88(18)131(226)196-113(74-119(170)213)154(249)203-114(75-120(171)214)153(248)187-98(44-36-65-178-161(174)175)139(234)198-108(68-80(6)7)148(243)200-109(69-81(8)9)149(244)201-111(71-83(12)13)151(246)204-115(76-125(223)224)155(250)208-129(89(19)209)158(253)207-128(159(254)255)86(16)23-3/h24-26,37-38,77-89,92-115,126-129,209H,21-23,27-36,39-76,162-166H2,1-20H3,(H2,167,210)(H2,168,211)(H2,169,212)(H2,170,213)(H2,171,214)(H,176,179)(H,180,225)(H,181,228)(H,182,233)(H,183,237)(H,184,238)(H,185,239)(H,186,242)(H,187,248)(H,188,235)(H,189,229)(H,190,230)(H,191,231)(H,192,236)(H,193,232)(H,194,251)(H,195,252)(H,196,226)(H,197,227)(H,198,234)(H,199,245)(H,200,243)(H,201,244)(H,202,247)(H,203,249)(H,204,246)(H,205,240)(H,206,241)(H,207,253)(H,208,250)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,254,255)(H4,172,173,177)(H4,174,175,178)/t84-,85-,86-,87-,88-,89+,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,126-,127-,128-,129-/m0/s1
InChIKey
JDWSXVUWDQFRCE-JBNJRNGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
256
Aromatic heavy atom count
11
Fraction Csp3
0.68
Rotatable bonds
134
H-bond acceptors
50
H-bond donors
53
Molar refractivity
928.27
TPSA
1585.96

LogP / Solubility

WLOGP
-12.27
MLOGP
-10.38
XLogP3
-19.5
Consensus LogP
-14.05
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-20.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-29.29
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)
-33.7

Drug-likeness / Medicinal Chemistry

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

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