Methyl (S)-2-(dibenzylamino)-3-(p-tolyl)propanoate

ID: ALA5182352

Chembl Id: CHEMBL5182352

PubChem CID: 168274365

Max Phase: Preclinical

Molecular Formula: C25H27NO2

Molecular Weight: 373.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H27NO2/c1-20-13-15-21(16-14-20)17-24(25(27)28-2)26(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23/h3-16,24H,17-19H2,1-2H3/t24-/m0/s1

Standard InChI Key:  HNMAHTYIVGTSJW-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA5182352

   ---

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: 373.50

Molecular Weight (Monoisotopic): 373.2042

AlogP: 4.78

#Rotatable Bonds: 8

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.83

CX LogP: 6.00

CX LogD: 5.90

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.40

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