CAS RN: 1469284-78-3
PF-06424439
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1469284-78-3
- Purity/Analytical Methods: >99.0%
1469284-78-3 / [(3R)-1-[2-[1-(4-chloropyrazol-1-yl)cyclopropyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
Basic Information
CAS
1469284-78-3
Multi CAS
No
Molecular Formula
C22H26ClN7O
Molecular Weight
439.900000
Exact Mass
439.188736
SMILES
C1CCN(C1)C(=O)[C@@H]2CCCN(C2)C3=NC4=C(C=C3)NC(=N4)C5(CC5)N6C=C(C=N6)Cl
InChI
InChI=1S/C22H26ClN7O/c23-16-12-24-30(14-16)22(7-8-22)21-25-17-5-6-18(26-19(17)27-21)29-11-3-4-15(13-29)20(31)28-9-1-2-10-28/h5-6,12,14-15H,1-4,7-11,13H2,(H,25,26,27)/t15-/m1/s1
InChIKey
PZHNKPBYOPQTRG-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
14
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
118.19
TPSA
82.94
LogP / Solubility
WLOGP
3.18
MLOGP
2.83
XLogP3
2.6
Consensus LogP
2.87
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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