Methyl (S)-2-(dibenzylamino)-3-(3,4-dihydroxyphenyl)propanoate

ID: ALA5208212

Chembl Id: CHEMBL5208212

PubChem CID: 168296589

Max Phase: Preclinical

Molecular Formula: C24H25NO4

Molecular Weight: 391.47

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(O)c(O)c1)N(Cc1ccccc1)Cc1ccccc1

Standard InChI:  InChI=1S/C24H25NO4/c1-29-24(28)21(14-20-12-13-22(26)23(27)15-20)25(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-13,15,21,26-27H,14,16-17H2,1H3/t21-/m0/s1

Standard InChI Key:  ZCVCVVNJRDXBEH-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA5208212

   ---

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: 391.47

Molecular Weight (Monoisotopic): 391.1784

AlogP: 3.88

#Rotatable Bonds: 8

Polar Surface Area: 70.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.29

CX Basic pKa: 6.74

CX LogP: 4.88

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: 0.11

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