ID: ALA3329317

Max Phase: Preclinical

Molecular Formula: C20H20N6O3

Molecular Weight: 392.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)Nc1cc(Nc2ccc(O)cc2)c(C(=O)Nc2cccnc2)cn1

Standard InChI:  InChI=1S/C20H20N6O3/c1-2-22-20(29)26-18-10-17(24-13-5-7-15(27)8-6-13)16(12-23-18)19(28)25-14-4-3-9-21-11-14/h3-12,27H,2H2,1H3,(H,25,28)(H3,22,23,24,26,29)

Standard InChI Key:  IYJZRZIDVYDIHE-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: 392.42

Molecular Weight (Monoisotopic): 392.1597

AlogP: 3.32

#Rotatable Bonds: 6

Polar Surface Area: 128.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.42

CX Basic pKa: 6.42

CX LogP: 3.15

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -1.52

References

1. Yule IA, Czaplewski LG, Pommier S, Davies DT, Narramore SK, Fishwick CW..  (2014)  Pyridine-3-carboxamide-6-yl-ureas as novel inhibitors of bacterial DNA gyrase: structure based design, synthesis, SAR and antimicrobial activity.,  86  [PMID:25137573] [10.1016/j.ejmech.2014.08.025]

Source

Source(1):

• Scientific Literature