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CAS 1073160-26-5 PF 04554878 hydrochloride molecular structure lightbox
CAS RN: 1073160-26-5

PF 04554878 hydrochloride

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  • Product code: starshine_CAS1073160-26-5
  • Purity/Analytical Methods: >99.0%
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1073160-26-5 / N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;hydrochloride

Defactinib hydrochloride | Defactinib (hydrochloride) | Defactinib HCl

Standard CAS: 1073160-26-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1073160-26-5
Multi CAS
Yes
Molecular Formula
C20H22ClF3N8O3S
Molecular Weight
547.000000
Exact Mass
546.117620
SMILES
CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F.Cl
InChI
InChI=1S/C20H21F3N8O3S.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);1H
InChIKey
RCHQNUQAHJNRBY-UHFFFAOYSA-N
Synonyms
Defactinib hydrochloride Defactinib (hydrochloride) Defactinib HCl PF 04554878 hydrochloride Defactinib hydrochloride [USAN]

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
3
Molar refractivity
130
TPSA
142.1

LogP / Solubility

WLOGP
2.82
MLOGP
2.52
XLogP3
2.82
Consensus LogP
2.72
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-4.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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