CAS RN: 1197420-05-5
BMS-819881
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1197420-05-5
- Purity/Analytical Methods: >99.0%
1197420-05-5 / 6-(4-chlorophenyl)-3-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
BMS-819881 | FW19T63CML | (r)-6-(4-chlorophenyl)-3-(4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3h)-one
Basic Information
CAS
1197420-05-5
Multi CAS
Yes
Molecular Formula
C24H21ClN2O4S
Molecular Weight
469.000000
Exact Mass
468.091056
SMILES
COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OC[C@@H](C5CC5)O
InChI
InChI=1S/C24H21ClN2O4S/c1-30-21-10-17(8-9-20(21)31-12-19(28)14-2-3-14)27-13-26-18-11-22(32-23(18)24(27)29)15-4-6-16(25)7-5-15/h4-11,13-14,19,28H,2-3,12H2,1H3/t19-/m0/s1
InChIKey
WKMOSCAIWUUQPD-IBGZPJMESA-N
Synonyms
BMS-819881
FW19T63CML
(r)-6-(4-chlorophenyl)-3-(4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3h)-one
UNII-FW19T63CML
6-(4-Chlorophenyl)-3-(4-((2R)-2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl)thieno(3,2-d)pyrimidin-4(3H)-one
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
126.44
TPSA
73.58
LogP / Solubility
WLOGP
4.93
MLOGP
4.37
XLogP3
4.8
Consensus LogP
4.7
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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