ID: ALA2348631

Max Phase: Preclinical

Molecular Formula: C21H17Cl2N3O3

Molecular Weight: 430.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1cccc(NC(=O)c2ccncc2)c1

Standard InChI:  InChI=1S/C21H17Cl2N3O3/c1-13(29-18-7-3-6-17(22)19(18)23)20(27)25-15-4-2-5-16(12-15)26-21(28)14-8-10-24-11-9-14/h2-13H,1H3,(H,25,27)(H,26,28)/t13-/m0/s1

Standard InChI Key:  CUZJDOKGMLXGME-ZDUSSCGKSA-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: 430.29

Molecular Weight (Monoisotopic): 429.0647

AlogP: 5.05

#Rotatable Bonds: 6

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.58

CX Basic pKa: 2.28

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.70

References

1. Gorla SK, Kavitha M, Zhang M, Chin JE, Liu X, Striepen B, Makowska-Grzyska M, Kim Y, Joachimiak A, Hedstrom L, Cuny GD..  (2013)  Optimization of benzoxazole-based inhibitors of Cryptosporidium parvum inosine 5'-monophosphate dehydrogenase.,  56  (10): [PMID:23668331] [10.1021/jm400241j]

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