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CAS 2055896-77-8 MC-Val-Cit-PAB-Auristatin E molecular structure lightbox
CAS RN: 2055896-77-8

MC-Val-Cit-PAB-Auristatin E

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6 package records5 with current stock1 grade group
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Batchno.20250416 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS2055896-77-8
  • Purity/Analytical Methods: >99.0%
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2055896-77-8 / [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium

Standard CAS: 2055896-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055896-77-8
Multi CAS
No
Molecular Formula
C68H108N11O13+
Molecular Weight
1287.600000
Exact Mass
1286.812808
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)[N+](C)(C)CC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O
InChI
InChI=1S/C68H107N11O13/c1-16-44(8)59(52(91-14)39-56(83)77-38-24-28-51(77)62(92-15)45(9)63(85)71-46(10)61(84)48-25-19-17-20-26-48)76(11)67(89)58(42(4)5)75-66(88)60(43(6)7)79(12,13)40-47-30-32-49(33-31-47)72-64(86)50(27-23-36-70-68(69)90)73-65(87)57(41(2)3)74-53(80)29-21-18-22-37-78-54(81)34-35-55(78)82/h17,19-20,25-26,30-35,41-46,50-52,57-62,84H,16,18,21-24,27-29,36-40H2,1-15H3,(H7-,69,70,71,72,73,74,75,80,85,86,87,88,90)/p+1/t44-,45+,46+,50-,51-,52+,57-,58-,59-,60-,61+,62+/m0/s1
InChIKey
ULBSEZSVDXRNQN-UIMDRQLBSA-O

Computed Properties

Structural Parameters

Heavy atom count
92
Aromatic heavy atom count
12
Fraction Csp3
0.65
Rotatable bonds
38
H-bond acceptors
13
H-bond donors
8
Molar refractivity
351.26
TPSA
317.31

LogP / Solubility

WLOGP
5.09
MLOGP
4.61
XLogP3
5
Consensus LogP
4.9
Log S (ESOL)
-8.62
Class (ESOL)
Insoluble
Log S (Ali)
-13.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.96

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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