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CAS 1132093-70-9 Dasatinib-d8 molecular structure lightbox
CAS RN: 1132093-70-9

Dasatinib-d8

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  • Product code: starshine_CAS1132093-70-9
  • Purity/Analytical Methods: >99.0%
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1132093-70-9 / N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

Dasatinib | Sprycel | BMS-354825

Standard CAS: 1132093-70-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1132093-70-9
Multi CAS
Yes
Molecular Formula
C22H26ClN7O2S
Molecular Weight
496.100000
Exact Mass
495.205936
SMILES
[2H]C1(C(N(C(C(N1CCO)([2H])[2H])([2H])[2H])C2=NC(=NC(=C2)NC3=NC=C(S3)C(=O)NC4=C(C=CC=C4Cl)C)C)([2H])[2H])[2H]
InChI
InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/i6D2,7D2,8D2,9D2
InChIKey
ZBNZXTGUTAYRHI-COMRDEPKSA-N
Synonyms
Dasatinib Sprycel BMS-354825 Dasatinib anhydrous BMS354825

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
3
Molar refractivity
132.05
TPSA
106.51

LogP / Solubility

WLOGP
3.31
MLOGP
2.95
XLogP3
3.6
Consensus LogP
3.29
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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