ID: ALA3098902

Max Phase: Preclinical

Molecular Formula: C18H11Cl2F4N3O2

Molecular Weight: 448.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NC(=O)c2c(F)ccc(C(F)(F)F)c2Cl)ccc1-n1cnc(Cl)c1

Standard InChI:  InChI=1S/C18H11Cl2F4N3O2/c1-29-13-6-9(2-5-12(13)27-7-14(19)25-8-27)26-17(28)15-11(21)4-3-10(16(15)20)18(22,23)24/h2-8H,1H3,(H,26,28)

Standard InChI Key:  OHBZAXXCPHENAL-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: 448.20

Molecular Weight (Monoisotopic): 447.0164

AlogP: 5.60

#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: 13.45

CX Basic pKa: 3.40

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.56

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