ID: ALA4459363

Max Phase: Preclinical

Molecular Formula: C16H18N2O4

Molecular Weight: 302.33

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NC(=O)NCc2ccc(O)c(OC)c2)cc1

Standard InChI:  InChI=1S/C16H18N2O4/c1-21-13-6-4-12(5-7-13)18-16(20)17-10-11-3-8-14(19)15(9-11)22-2/h3-9,19H,10H2,1-2H3,(H2,17,18,20)

Standard InChI Key:  MLUHKINESCPZEC-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: 302.33

Molecular Weight (Monoisotopic): 302.1267

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 79.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.93

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.88

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