ID: ALA4449529

Max Phase: Preclinical

Molecular Formula: C29H18F3N5O

Molecular Weight: 509.49

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1ccncc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21

Standard InChI:  InChI=1S/C29H18F3N5O/c30-29(31,32)21-12-10-19(11-13-21)26-23(18-36(35-26)22-6-2-1-3-7-22)27-34-24-8-4-5-9-25(24)37(27)28(38)20-14-16-33-17-15-20/h1-18H

Standard InChI Key:  CETRGPZZSYSDGC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 509.49

Molecular Weight (Monoisotopic): 509.1463

AlogP: 6.66

#Rotatable Bonds: 4

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.12

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.40

References

1. Wang YT, Shi TQ, Fu J, Zhu HL..  (2019)  Discovery of novel bacterial FabH inhibitors (Pyrazol-Benzimidazole amide derivatives): Design, synthesis, bioassay, molecular docking and crystal structure determination.,  171  [PMID:30925337] [10.1016/j.ejmech.2019.03.026]

Source

Source(1):

• Scientific Literature