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CAS 1353563-85-5 AUNP-12 molecular structure lightbox
CAS RN: 1353563-85-5

AUNP-12

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Batchno.20250801 1mg / 5mg / 10mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353563-85-5
  • Purity/Analytical Methods: >99.0%
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1353563-85-5 / (4S)-4-[[(2S)-2-[[(2S)-2-[2-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(4S,7R)-7-[[(2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-hydrazinylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-methyl-5,6-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]hydrazinyl]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 1353563-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353563-85-5
Multi CAS
No
Molecular Formula
C142H226N40O48
Molecular Weight
3261.600000
Exact Mass
3260.650674
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C(CCCCNN[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C=O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NN
InChI
InChI=1S/C142H226N40O48/c1-12-70(6)109(137(226)165-84(37-23-26-52-144)119(208)158-81(113(151)202)43-48-105(196)197)178-125(214)87(42-47-102(148)193)159-114(203)71(7)156-118(207)82(36-22-25-51-143)164-135(224)100-40-29-55-182(100)141(230)72(8)157-126(215)90(56-68(2)3)169-121(210)86(41-46-101(147)192)166-138(227)112(75(11)191)181-136(225)108(69(4)5)177-124(213)85(39-28-54-155-142(152)153)161-127(216)92(58-77-32-18-14-19-33-77)171-120(209)83(160-128(217)93(59-78-34-20-15-21-35-78)172-134(223)97(65-186)174-123(212)89(45-50-107(200)201)163-132(221)99(67-188)176-140(229)111(74(10)190)180-130(219)95(61-104(150)195)168-116(205)80(146)63-184)38-24-27-53-154-117(206)91(57-76-30-16-13-17-31-76)170-133(222)96(64-185)173-122(211)88(44-49-106(198)199)162-131(220)98(66-187)175-139(228)110(73(9)189)179-129(218)94(60-103(149)194)167-115(204)79(145)62-183/h13-21,30-35,68-75,79-100,108-112,183-191H,12,22-29,36-67,143-146H2,1-11H3,(H2,147,192)(H2,148,193)(H2,149,194)(H2,150,195)(H2,151,202)(H,154,206)(H,156,207)(H,157,215)(H,158,208)(H,159,203)(H,160,217)(H,161,216)(H,162,220)(H,163,221)(H,164,224)(H,165,226)(H,166,227)(H,167,204)(H,168,205)(H,169,210)(H,170,222)(H,171,209)(H,172,223)(H,173,211)(H,174,212)(H,175,228)(H,176,229)(H,177,213)(H,178,214)(H,179,218)(H,180,219)(H,181,225)(H,196,197)(H,198,199)(H,200,201)(H4,152,153,155)/t70-,71-,72-,73+,74+,75+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,108-,109-,110-,111-,112-/m0/s1
InChIKey
ZBJUUYIGBAQYBN-QKLNNLIKSA-N

Computed Properties

Structural Parameters

Heavy atom count
230
Aromatic heavy atom count
18
Fraction Csp3
0.61
Rotatable bonds
114
H-bond acceptors
53
H-bond donors
51
Molar refractivity
810.09
TPSA
1467.42

LogP / Solubility

WLOGP
-20.76
MLOGP
-17.9
XLogP3
-22.8
Consensus LogP
-20.49
Log S (ESOL)
0.49
Class (ESOL)
Highly soluble
Log S (Ali)
-11.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.31
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)
-37.36

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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