ID: ALA4648398

Max Phase: Preclinical

Molecular Formula: C18H18N2O2

Molecular Weight: 294.35

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2cncn2Cc2ccccc2)c(OC)c1

Standard InChI:  InChI=1S/C18H18N2O2/c1-21-15-8-9-16(18(10-15)22-2)17-11-19-13-20(17)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3

Standard InChI Key:  FBOCAQZKWUIXQL-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: 294.35

Molecular Weight (Monoisotopic): 294.1368

AlogP: 3.62

#Rotatable Bonds: 5

Polar Surface Area: 36.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.95

CX LogP: 3.05

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -0.61

References

1. Rashamuse TJ, Harrison AT, Mosebi S, van Vuuren S, Coyanis EM, Bode ML..  (2020)  Design, synthesis and biological evaluation of imidazole and oxazole fragments as HIV-1 integrase-LEDGF/p75 disruptors and inhibitors of microbial pathogens.,  28  (1): [PMID:31753802] [10.1016/j.bmc.2019.115210]

Source

Source(1):

• Scientific Literature