ID: ALA3098895

Max Phase: Preclinical

Molecular Formula: C17H12Cl3N3O2

Molecular Weight: 396.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1-n1cnc(Cl)c1

Standard InChI:  InChI=1S/C17H12Cl3N3O2/c1-25-15-7-11(3-5-14(15)23-8-16(20)21-9-23)22-17(24)12-4-2-10(18)6-13(12)19/h2-9H,1H3,(H,22,24)

Standard InChI Key:  BZQMYHALWFOGFT-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: 396.66

Molecular Weight (Monoisotopic): 394.9995

AlogP: 5.09

#Rotatable Bonds: 4

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.40

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.78

References

1. Ranjith PK, Pakkath R, Haridas KR, Kumari SN..  (2014)  Synthesis and characterization of new N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)amide/sulfonamide derivatives as possible antimicrobial and antitubercular agents.,  71  [PMID:24361479] [10.1016/j.ejmech.2013.11.002]

Source

Source(1):

• Scientific Literature