ID: ALA4534595

Max Phase: Preclinical

Molecular Formula: C15H15N3O5

Molecular Weight: 317.30

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O

Standard InChI:  InChI=1S/C15H15N3O5/c1-23-14-8-10(2-7-13(14)19)9-16-15(20)17-11-3-5-12(6-4-11)18(21)22/h2-8,19H,9H2,1H3,(H2,16,17,20)

Standard InChI Key:  QTLCSBBNMYNBKP-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: 317.30

Molecular Weight (Monoisotopic): 317.1012

AlogP: 2.63

#Rotatable Bonds: 5

Polar Surface Area: 113.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.93

CX Basic pKa:

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.26

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