N-(4-(Aminomethyl)phenyl)-2-hydroxybenzamide Hydrochloride

ID: ALA4856926

Chembl Id: CHEMBL4856926

PubChem CID: 137964129

Max Phase: Preclinical

Molecular Formula: C14H15ClN2O2

Molecular Weight: 242.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.NCc1ccc(NC(=O)c2ccccc2O)cc1

Standard InChI:  InChI=1S/C14H14N2O2.ClH/c15-9-10-5-7-11(8-6-10)16-14(18)12-3-1-2-4-13(12)17;/h1-8,17H,9,15H2,(H,16,18);1H

Standard InChI Key:  OPIVYVOONBZARD-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: 242.28

Molecular Weight (Monoisotopic): 242.1055

AlogP: 2.10

#Rotatable Bonds: 3

Polar Surface Area: 75.35

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.91

CX Basic pKa: 9.28

CX LogP: 0.94

CX LogD: 0.51

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.89

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