ID: ALA551076

Max Phase: Preclinical

Molecular Formula: C22H14ClNO2

Molecular Weight: 359.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(Cl)=C(N(c2ccccc2)c2ccccc2)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C22H14ClNO2/c23-19-20(22(26)18-14-8-7-13-17(18)21(19)25)24(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H

Standard InChI Key:  FDLBGLHYVRBXLY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 359.81

Molecular Weight (Monoisotopic): 359.0713

AlogP: 5.35

#Rotatable Bonds: 3

Polar Surface Area: 37.38

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.35

References

1. Tandon VK, Maurya HK, Mishra NN, Shukla PK..  (2009)  Design, synthesis and biological evaluation of novel nitrogen and sulfur containing hetero-1,4-naphthoquinones as potent antifungal and antibacterial agents.,  44  (8): [PMID:19349095] [10.1016/j.ejmech.2009.03.006]

Source

Source(1):

• Scientific Literature