methyl 4'-(phenethylcarbamoyl)-2,2'-bipyridine-4-carboxylate

ID: ALA5278119

Chembl Id: CHEMBL5278119

Max Phase: Preclinical

Molecular Formula: C21H19N3O3

Molecular Weight: 361.40

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1

Standard InChI:  InChI=1S/C21H19N3O3/c1-27-21(26)17-9-12-23-19(14-17)18-13-16(8-11-22-18)20(25)24-10-7-15-5-3-2-4-6-15/h2-6,8-9,11-14H,7,10H2,1H3,(H,24,25)

Standard InChI Key:  LTHOPIBLRVRXLD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278119

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 361.40

Molecular Weight (Monoisotopic): 361.1426

AlogP: 2.90

#Rotatable Bonds: 6

Polar Surface Area: 81.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.63

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -0.76

References

1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J..  (2021)  Pharmacological inhibition of KDM5A for cancer treatment.,  226  [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

• Scientific Literature