ID: ALA3329562

Max Phase: Preclinical

Molecular Formula: C18H20BrN3O2

Molecular Weight: 390.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1

Standard InChI:  InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+

Standard InChI Key:  DSTKQECXQMKQLN-WSDLNYQXSA-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: 390.28

Molecular Weight (Monoisotopic): 389.0739

AlogP: 4.70

#Rotatable Bonds: 4

Polar Surface Area: 73.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.83

CX Basic pKa: 2.46

CX LogP: 3.86

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.40

Np Likeness Score: -1.47

References

1. Mandapati K, Gorla SK, House AL, McKenney ES, Zhang M, Rao SN, Gollapalli DR, Mann BJ, Goldberg JB, Cuny GD, Glomski IJ, Hedstrom L..  (2014)  Repurposing cryptosporidium inosine 5'-monophosphate dehydrogenase inhibitors as potential antibacterial agents.,  5  (8): [PMID:25147601] [10.1021/ml500203p]

Source

Source(1):

• Scientific Literature