2-((4-Aminomethylphenyl)aminomethyl)-4-tert-butylphenol Hydrochloride

ID: ALA4860627

Chembl Id: CHEMBL4860627

PubChem CID: 164614316

Max Phase: Preclinical

Molecular Formula: C18H25ClN2O

Molecular Weight: 284.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(O)c(CNc2ccc(CN)cc2)c1.Cl

Standard InChI:  InChI=1S/C18H24N2O.ClH/c1-18(2,3)15-6-9-17(21)14(10-15)12-20-16-7-4-13(11-19)5-8-16;/h4-10,20-21H,11-12,19H2,1-3H3;1H

Standard InChI Key:  IVIIQXDMZTVTKQ-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: 284.40

Molecular Weight (Monoisotopic): 284.1889

AlogP: 3.76

#Rotatable Bonds: 4

Polar Surface Area: 58.28

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.74

CX Basic pKa: 9.14

CX LogP: 2.89

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.62

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