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CAS 1869126-64-6 Azido-PEG4-Val-Cit-PAB-MMAE molecular structure lightbox
CAS RN: 1869126-64-6

Azido-PEG4-Val-Cit-PAB-MMAE

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  • Product code: starshine_CAS1869126-64-6
  • Purity/Analytical Methods: >99.0%
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1869126-64-6 / [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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: 1869126-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1869126-64-6
Multi CAS
No
Molecular Formula
C69H113N13O17
Molecular Weight
1396.700000
Exact Mass
1395.837739
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)CCOCCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C69H113N13O17/c1-15-46(8)60(54(93-13)41-56(84)82-32-20-24-53(82)62(94-14)47(9)63(86)74-48(10)61(85)50-21-17-16-18-22-50)80(11)67(90)58(44(4)5)78-66(89)59(45(6)7)81(12)69(92)99-42-49-25-27-51(28-26-49)75-64(87)52(23-19-30-72-68(70)91)76-65(88)57(43(2)3)77-55(83)29-33-95-35-37-97-39-40-98-38-36-96-34-31-73-79-71/h16-18,21-22,25-28,43-48,52-54,57-62,85H,15,19-20,23-24,29-42H2,1-14H3,(H,74,86)(H,75,87)(H,76,88)(H,77,83)(H,78,89)(H3,70,72,91)/t46-,47+,48+,52-,53-,54+,57-,58-,59-,60-,61+,62+/m0/s1
InChIKey
PDBSIBYOBPJSRL-SFLKBQQHSA-N

Computed Properties

Structural Parameters

Heavy atom count
99
Aromatic heavy atom count
12
Fraction Csp3
0.7
Rotatable bonds
47
H-bond acceptors
18
H-bond donors
8
Molar refractivity
370.97
TPSA
395.15

LogP / Solubility

WLOGP
5.36
MLOGP
4.86
XLogP3
4.9
Consensus LogP
5.04
Log S (ESOL)
-8.86
Class (ESOL)
Insoluble
Log S (Ali)
-14.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.83
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)
-7.44

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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