ID: ALA1819314

Max Phase: Preclinical

Molecular Formula: C21H15ClN2O3

Molecular Weight: 378.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(O)c2cc(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2c1

Standard InChI:  InChI=1S/C21H15ClN2O3/c22-16-8-6-14(7-9-16)13-23-19(15-4-2-1-3-5-15)12-18-20(23)10-17(24(26)27)11-21(18)25/h1-12,25H,13H2

Standard InChI Key:  ONMLWUPTHSNGMA-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: 378.82

Molecular Weight (Monoisotopic): 378.0771

AlogP: 5.62

#Rotatable Bonds: 4

Polar Surface Area: 68.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.48

CX Basic pKa:

CX LogP: 5.83

CX LogD: 5.57

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -0.98

References

1. Kokurkina GV, Dutov MD, Shevelev SA, Popkov SV, Zakharov AV, Poroikov VV..  (2011)  Synthesis, antifungal activity and QSAR study of 2-arylhydroxynitroindoles.,  46  (9): [PMID:21802177] [10.1016/j.ejmech.2011.07.008]

Source

Source(1):

• Scientific Literature