CAS RN: 1558036-85-3
BGB-3111
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7 package records6 with current stock3 grade groups
- Product code: starshine_CAS1558036-85-3
- Purity/Analytical Methods: >99.0%
1558036-85-3 / 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
Basic Information
CAS
1558036-85-3
Multi CAS
No
Molecular Formula
C24H25N5O3
Molecular Weight
431.500000
Exact Mass
431.195740
SMILES
C=CC(=O)N1CCC[C@H](C1)N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N)N
InChI
InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1
InChIKey
WTLRSSATGYETCG-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
122.16
TPSA
116.47
LogP / Solubility
WLOGP
3.37
MLOGP
3
XLogP3
3
Consensus LogP
3.12
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 1558302-68-3 6-Chloro-1-methyl-1H-pyrazolo[4,3-c]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1558302-68-3.gif)
