ID: ALA558461

Max Phase: Preclinical

Molecular Formula: C18H13N3O2

Molecular Weight: 303.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(N)c2ccccc2nc2c(=O)c3ccccc3c(=O)c1=2

Standard InChI:  InChI=1S/C18H13N3O2/c1-21-15-14(20-13-9-5-4-8-12(13)18(21)19)16(22)10-6-2-3-7-11(10)17(15)23/h2-9H,19H2,1H3

Standard InChI Key:  HMWJSZLLGGZKNO-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: 303.32

Molecular Weight (Monoisotopic): 303.1008

AlogP: 1.75

#Rotatable Bonds: 0

Polar Surface Area: 77.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.24

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -0.37

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