N-(4-(Aminomethyl)phenyl)-3-hydroxypyridine-2-carboxamide Hydrochloride

ID: ALA4863579

Chembl Id: CHEMBL4863579

PubChem CID: 164624480

Max Phase: Preclinical

Molecular Formula: C13H14ClN3O2

Molecular Weight: 243.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.NCc1ccc(NC(=O)c2ncccc2O)cc1

Standard InChI:  InChI=1S/C13H13N3O2.ClH/c14-8-9-3-5-10(6-4-9)16-13(18)12-11(17)2-1-7-15-12;/h1-7,17H,8,14H2,(H,16,18);1H

Standard InChI Key:  BYRLRFYAKAWBII-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 243.27

Molecular Weight (Monoisotopic): 243.1008

AlogP: 1.50

#Rotatable Bonds: 3

Polar Surface Area: 88.24

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.26

CX Basic pKa: 9.26

CX LogP: 0.60

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.05

References

1. Aït Amiri S, Deboux C, Soualmia F, Chaaya N, Louet M, Duplus E, Betuing S, Nait Oumesmar B, Masurier N, El Amri C..  (2021)  Identification of First-in-Class Inhibitors of Kallikrein-Related Peptidase 6 That Promote Oligodendrocyte Differentiation.,  64  (9.0): [PMID:33949859] [10.1021/acs.jmedchem.0c02175]

Source

Source(1):

• Scientific Literature