ID: ALA549612

Max Phase: Preclinical

Molecular Formula: C19H15ClN4O2

Molecular Weight: 366.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1

Standard InChI:  InChI=1S/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/m1/s1

Standard InChI Key:  SVKHERCOWKMPQO-CYBMUJFWSA-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: 366.81

Molecular Weight (Monoisotopic): 366.0884

AlogP: 3.85

#Rotatable Bonds: 4

Polar Surface Area: 66.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.24

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -1.12

References

1. Maurya SK, Gollapalli DR, Kirubakaran S, Zhang M, Johnson CR, Benjamin NN, Hedstrom L, Cuny GD..  (2009)  Triazole inhibitors of Cryptosporidium parvum inosine 5'-monophosphate dehydrogenase.,  52  (15): [PMID:19624136] [10.1021/jm900410u]

2. 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