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CAS 110417-88-4 dolastatin 10 molecular structure lightbox
CAS RN: 110417-88-4

dolastatin 10

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  • Product code: starshine_CAS110417-88-4
  • Purity/Analytical Methods: >99.0%
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110417-88-4 / (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

From Dolabella auricularia (sea hare) | Neuro_000215 | SCHEMBL13840941

Standard CAS: 110417-88-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110417-88-4
Multi CAS
Yes
Molecular Formula
C42H68N6O6S
Molecular Weight
785.100000
Exact Mass
784.492105
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](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
InChIKey
OFDNQWIFNXBECV-VFSYNPLYSA-N
Synonyms
From Dolabella auricularia (sea hare) Neuro_000215 SCHEMBL13840941 2-(2-(dimethylamino)-3-methylbutanamido)-N-(3-methoxy-1-(2-(1-methoxy-2-methyl-3-oxo-3-((2-phenyl-1-(thiazol-2-yl)ethyl)amino)propyl)pyrrolidin-1-yl)-5-methyl-1-oxoheptan-4-yl)-N,3-dimethylbutanamide

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
11
Fraction Csp3
0.69
Rotatable bonds
21
H-bond acceptors
9
H-bond donors
2
Molar refractivity
218.35
TPSA
133.41

LogP / Solubility

WLOGP
5.19
MLOGP
4.64
XLogP3
5.8
Consensus LogP
5.21
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-9.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.82

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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