CAS RN: 398493-79-3
PHA-680632
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS398493-79-3
- Purity/Analytical Methods: >99.0%
398493-79-3 / N-(2,6-diethylphenyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
Basic Information
CAS
398493-79-3
Multi CAS
Yes
Molecular Formula
C28H35N7O2
Molecular Weight
501.600000
Exact Mass
501.285223
InChI
InChI=1S/C28H35N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12H,4-5,13-18H2,1-3H3,(H,29,37)(H2,30,31,32,36)
InChIKey
OBWNXGOQPLDDPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
17
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
146.16
TPSA
96.6
LogP / Solubility
WLOGP
4.09
MLOGP
3.63
XLogP3
3.2
Consensus LogP
3.64
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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