ID: ALA2431390

Max Phase: Preclinical

Molecular Formula: C22H20N4O2

Molecular Weight: 372.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc2ccccc2n1CCC(=O)N/N=C/c1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C22H20N4O2/c1-15-24-19-8-4-5-9-20(19)26(15)13-12-22(28)25-23-14-18-17-7-3-2-6-16(17)10-11-21(18)27/h2-11,14,27H,12-13H2,1H3,(H,25,28)/b23-14+

Standard InChI Key:  SOPYTFSYTUAGFR-OEAKJJBVSA-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: 372.43

Molecular Weight (Monoisotopic): 372.1586

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 79.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.57

CX Basic pKa: 6.16

CX LogP: 3.34

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.64

References

1. Zhou M, Eun YJ, Guzei IA, Weibel DB..  (2013)  Structure-activity studies of divin: an inhibitor of bacterial cell division.,  4  (9): [PMID:24044050] [10.1021/ml400234x]

Source

Source(1):

• Scientific Literature