ID: ALA2431387

Max Phase: Preclinical

Molecular Formula: C22H18Cl2N4O2

Molecular Weight: 441.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc2cc(Cl)c(Cl)cc2n1CCC(=O)N/N=C/c1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C22H18Cl2N4O2/c1-13-26-19-10-17(23)18(24)11-20(19)28(13)9-8-22(30)27-25-12-16-15-5-3-2-4-14(15)6-7-21(16)29/h2-7,10-12,29H,8-9H2,1H3,(H,27,30)/b25-12+

Standard InChI Key:  ZVZXHOAILXWYIN-BRJLIKDPSA-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: 441.32

Molecular Weight (Monoisotopic): 440.0807

AlogP: 5.05

#Rotatable Bonds: 5

Polar Surface Area: 79.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.57

CX Basic pKa: 6.03

CX LogP: 4.55

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

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