Methyl (S)-2-(dibenzylamino)-3-(4-nitrophenyl)propanoate

ID: ALA5198220

Chembl Id: CHEMBL5198220

PubChem CID: 168289591

Max Phase: Preclinical

Molecular Formula: C24H24N2O4

Molecular Weight: 404.47

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H24N2O4/c1-30-24(27)23(16-19-12-14-22(15-13-19)26(28)29)25(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3/t23-/m0/s1

Standard InChI Key:  RTPQLMKGNUUQCC-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA5198220

   ---

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: 404.47

Molecular Weight (Monoisotopic): 404.1736

AlogP: 4.38

#Rotatable Bonds: 9

Polar Surface Area: 72.68

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.55

CX LogP: 5.43

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -0.62

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