CAS RN: 887401-92-5

INCB 3284

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  • Product code: starshine_CAS887401-92-5
  • Purity/Analytical Methods: >99.0%
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887401-92-5 / N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

Standard CAS: 887401-92-5 Multi CAS: No

Basic Information

CAS
887401-92-5
Multi CAS
No
Molecular Formula
C26F3H31N4O4
Molecular Weight
520.500000
Exact Mass
520.229740
InChI
InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21?,25?/m1/s1
InChIKey
NXZNYBUBXWWKCP-JMOWIOHXSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
128.84
TPSA
103.79

LogP / Solubility

WLOGP
2.86
MLOGP
2.56
XLogP3
2.8
Consensus LogP
2.74
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.86

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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