ID: ALA3329319

Max Phase: Preclinical

Molecular Formula: C22H24N6O4

Molecular Weight: 436.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)Nc1cc(Nc2ccc(OC)cc2OC)c(C(=O)Nc2cccnc2)cn1

Standard InChI:  InChI=1S/C22H24N6O4/c1-4-24-22(30)28-20-11-18(27-17-8-7-15(31-2)10-19(17)32-3)16(13-25-20)21(29)26-14-6-5-9-23-12-14/h5-13H,4H2,1-3H3,(H,26,29)(H3,24,25,27,28,30)

Standard InChI Key:  NHLOTGIWHZMOCX-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: 436.47

Molecular Weight (Monoisotopic): 436.1859

AlogP: 3.63

#Rotatable Bonds: 8

Polar Surface Area: 126.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.64

CX Basic pKa: 6.35

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.62

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