ID: ALA2430492

Max Phase: Preclinical

Molecular Formula: C19H12ClN5O

Molecular Weight: 361.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2ccc(Cl)cc2O)cc(-c2nc3ccccc3[nH]2)nc1N

Standard InChI:  InChI=1S/C19H12ClN5O/c20-10-5-6-11(17(26)7-10)12-8-16(23-18(22)13(12)9-21)19-24-14-3-1-2-4-15(14)25-19/h1-8,26H,(H2,22,23)(H,24,25)

Standard InChI Key:  SMUXXKIZYYBSOH-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: 361.79

Molecular Weight (Monoisotopic): 361.0730

AlogP: 4.10

#Rotatable Bonds: 2

Polar Surface Area: 111.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.06

CX Basic pKa: 2.19

CX LogP: 4.02

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.00

References

1. Desai NC, Pandya DD, Kotadiya GM, Desai P.  (2013)  Synthesis, antimicrobial and cytotoxic activity of 2-azetidinone derivatives of pyridyl benzimidazoles,  [10.1007/s00044-013-0775-1]

Source

Source(1):

• Scientific Literature