ID: ALA4538916

Max Phase: Preclinical

Molecular Formula: C15H15ClN2O3

Molecular Weight: 306.75

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(CNC(=O)Nc2ccc(Cl)cc2)ccc1O

Standard InChI:  InChI=1S/C15H15ClN2O3/c1-21-14-8-10(2-7-13(14)19)9-17-15(20)18-12-5-3-11(16)4-6-12/h2-8,19H,9H2,1H3,(H2,17,18,20)

Standard InChI Key:  CDCCZJXLORNRAE-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

Properties

Molecular Weight: 306.75

Molecular Weight (Monoisotopic): 306.0771

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 70.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.93

CX Basic pKa:

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -1.16

References

1. Pereira GJV, Tavares MT, Azevedo RA, Martins BB, Cunha MR, Bhardwaj R, Cury Y, Zambelli VO, Barbosa EG, Hediger MA, Parise-Filho R..  (2019)  Capsaicin-like analogue induced selective apoptosis in A2058 melanoma cells: Design, synthesis and molecular modeling.,  27  (13): [PMID:31104785] [10.1016/j.bmc.2019.05.020]

Source

Source(1):

• Scientific Literature