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CAS 1411977-95-1 Acetylene-linker-Val-Cit-PABC-MMAE molecular structure lightbox
CAS RN: 1411977-95-1

Acetylene-linker-Val-Cit-PABC-MMAE

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Batchno.20260216 1mg / 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS1411977-95-1
  • Purity/Analytical Methods: >99.0%
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1411977-95-1 / [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate

Standard CAS: 1411977-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1411977-95-1
Multi CAS
No
Molecular Formula
C67H106N10O16
Molecular Weight
1307.600000
Exact Mass
1306.778827
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(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)COCCOCCOCC#C
InChI
InChI=1S/C67H106N10O16/c1-16-33-90-34-35-91-36-37-92-40-53(78)73-55(41(3)4)63(83)72-50(25-21-31-69-66(68)86)62(82)71-49-29-27-47(28-30-49)39-93-67(87)76(13)57(43(7)8)64(84)74-56(42(5)6)65(85)75(12)58(44(9)17-2)52(88-14)38-54(79)77-32-22-26-51(77)60(89-15)45(10)61(81)70-46(11)59(80)48-23-19-18-20-24-48/h1,18-20,23-24,27-30,41-46,50-52,55-60,80H,17,21-22,25-26,31-40H2,2-15H3,(H,70,81)(H,71,82)(H,72,83)(H,73,78)(H,74,84)(H3,68,69,86)/t44-,45+,46+,50-,51-,52+,55-,56-,57-,58-,59+,60+/m0/s1
InChIKey
HJNJEHBZUVWTEJ-MKXMLHHLSA-N

Computed Properties

Structural Parameters

Heavy atom count
93
Aromatic heavy atom count
12
Fraction Csp3
0.66
Rotatable bonds
41
H-bond acceptors
16
H-bond donors
8
Molar refractivity
350.35
TPSA
337.16

LogP / Solubility

WLOGP
4.27
MLOGP
3.89
XLogP3
4.3
Consensus LogP
4.15
Log S (ESOL)
-8.03
Class (ESOL)
Insoluble
Log S (Ali)
-13.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.63
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)
-7.66

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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