CAS RN: 2250323-50-1
JWG-071
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2250323-50-1
- Purity/Analytical Methods: >99.0%
2250323-50-1 / 11-butan-2-yl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Basic Information
CAS
2250323-50-1
Multi CAS
No
Molecular Formula
C34H44N8O3
Molecular Weight
612.800000
Exact Mass
612.353637
SMILES
CCC(C)N1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=C(C=C(C=C4)C(=O)N5CCC(CC5)N6CCN(CC6)C)OC)C
InChI
InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)
InChIKey
ACWOMSOYIIVIRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
177.37
TPSA
97.38
LogP / Solubility
WLOGP
4.61
MLOGP
4.1
XLogP3
4.3
Consensus LogP
4.34
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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