methyl (S)-3-(4-aminophenyl)-2-(dibenzylamino)propanoate

ID: ALA5198707

Chembl Id: CHEMBL5198707

PubChem CID: 168287764

Max Phase: Preclinical

Molecular Formula: C24H26N2O2

Molecular Weight: 374.48

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(N)cc1)N(Cc1ccccc1)Cc1ccccc1

Standard InChI:  InChI=1S/C24H26N2O2/c1-28-24(27)23(16-19-12-14-22(25)15-13-19)26(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18,25H2,1H3/t23-/m0/s1

Standard InChI Key:  IKYPMSPVXJQZIK-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA5198707

   ---

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: 374.48

Molecular Weight (Monoisotopic): 374.1994

AlogP: 4.06

#Rotatable Bonds: 8

Polar Surface Area: 55.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.89

CX LogP: 4.66

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.26

References

1. Di Sarno V, Giovannelli P, Medina-Peris A, Ciaglia T, Di Donato M, Musella S, Lauro G, Vestuto V, Smaldone G, Di Matteo F, Bifulco G, Castoria G, Migliaccio A, Fernandez-Carvajal A, Campiglia P, Gomez-Monterrey I, Ostacolo C, Bertamino A..  (2022)  New TRPM8 blockers exert anticancer activity over castration-resistant prostate cancer models.,  238  [PMID:35598411] [10.1016/j.ejmech.2022.114435]

Source

Source(1):

• Scientific Literature