ID: ALA4594178

Max Phase: Preclinical

Molecular Formula: C20H18ClN5O2

Molecular Weight: 395.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1nnc2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)c3ccccc3n12

Standard InChI:  InChI=1S/C20H18ClN5O2/c1-12(2)18-23-24-19-20(28)25(15-5-3-4-6-16(15)26(18)19)11-17(27)22-14-9-7-13(21)8-10-14/h3-10,12H,11H2,1-2H3,(H,22,27)

Standard InChI Key:  QUKYDQCYFLWWMN-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: 395.85

Molecular Weight (Monoisotopic): 395.1149

AlogP: 3.46

#Rotatable Bonds: 4

Polar Surface Area: 81.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.26

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -2.01

References

1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of Karazin Kharkiv National University (Ukraine) compounds,  [10.6019/CHEMBL4513146]

Source

Source(1):

• CO-ADD antimicrobial screening data