ID: ALA2235084

Max Phase: Preclinical

Molecular Formula: C15H10ClN3

Molecular Weight: 267.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cnc2c3c(Cl)c4ccccc4nc3ccc21

Standard InChI:  InChI=1S/C15H10ClN3/c1-19-8-17-15-12(19)7-6-11-13(15)14(16)9-4-2-3-5-10(9)18-11/h2-8H,1H3

Standard InChI Key:  KWKWOCBVTCCTGB-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: 267.72

Molecular Weight (Monoisotopic): 267.0563

AlogP: 3.93

#Rotatable Bonds: 0

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.75

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.45

Np Likeness Score: -0.74

References

1. Sadeghian A, Pordel M, Safdari H, Fahmidekar MA, Sadeghian H.  (2012)  11-Chloro-3-methyl-3H-imidazo[4,5-a]acridine (CMIA) as a potent and selective antimicrobial agent against clinical isolates of highly antibiotic-resistant Acinetobacter baumannii,  21  (11): [10.1007/s00044-011-9933-5]

Source

Source(1):

• Scientific Literature