CAS RN: 1295298-26-8
CCR1 antagonist 8
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5 package records5 with current stock2 grade groups
- Product code: starshine_CAS1295298-26-8
- Purity/Analytical Methods: >99.0%
1295298-26-8 / 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide
Basic Information
CAS
1295298-26-8
Multi CAS
No
Molecular Formula
C22H18FN5O3S
Molecular Weight
451.500000
Exact Mass
451.111439
SMILES
CS(=O)(=O)C1=NC=CC(=C1)C2(CC2)NC(=O)C3=CN=CC4=C3C=NN4C5=CC=C(C=C5)F
InChI
InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29)
InChIKey
PXQATVYJKMMHAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
114.55
TPSA
106.84
LogP / Solubility
WLOGP
2.78
MLOGP
2.47
XLogP3
1.9
Consensus LogP
2.38
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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