CAS RN: 2299226-01-8
P300/CBP-IN-3
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS2299226-01-8
- Purity/Analytical Methods: >99.0%
2299226-01-8 / 2-[6-(diethylamino)-3-pyridinyl]-1-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzimidazole-5-carboxamide
Basic Information
CAS
2299226-01-8
Multi CAS
No
Molecular Formula
C24H29N7O
Molecular Weight
431.500000
Exact Mass
431.243359
SMILES
CCN1C=CC(=N1)CN2C3=C(C=C(C=C3)C(=O)NC)N=C2C4=CN=C(C=C4)N(CC)CC
InChI
InChI=1S/C24H29N7O/c1-5-29(6-2)22-11-9-18(15-26-22)23-27-20-14-17(24(32)25-4)8-10-21(20)31(23)16-19-12-13-30(7-3)28-19/h8-15H,5-7,16H2,1-4H3,(H,25,32)
InChIKey
LYVJDLHFTGYNAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
126.92
TPSA
80.87
LogP / Solubility
WLOGP
3.57
MLOGP
3.17
XLogP3
2.7
Consensus LogP
3.15
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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