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ID: ALA4203696
Max Phase: Preclinical
Molecular Formula: C22H15F3N2O3
Molecular Weight: 412.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](Oc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
Standard InChI: InChI=1S/C22H15F3N2O3/c1-12(29-19-4-2-3-16(24)20(19)25)21(28)26-15-9-10-18-17(11-15)27-22(30-18)13-5-7-14(23)8-6-13/h2-12H,1H3,(H,26,28)/t12-/m0/s1
Standard InChI Key: ABZOXJKMJYLYGZ-LBPRGKRZSA-N
Associated Targets(Human)
IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
GMPR2 Tbio GMP reductase 2 (49 Activities)
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Associated Targets(non-human)
Mycobacterium tuberculosis (203094 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 412.37 | Molecular Weight (Monoisotopic): 412.1035 | AlogP: 5.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.37 | CX Basic pKa: 0.16 | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.98 |
References
| 1. Chacko S, Boshoff HIM, Singh V, Ferraris DM, Gollapalli DR, Zhang M, Lawson AP, Pepi MJ, Joachimiak A, Rizzi M, Mizrahi V, Cuny GD, Hedstrom L.. (2018) Expanding Benzoxazole-Based Inosine 5'-Monophosphate Dehydrogenase (IMPDH) Inhibitor Structure-Activity As Potential Antituberculosis Agents., 61 (11): [PMID:29746130] [10.1021/acs.jmedchem.7b01839] |
Source
Source(1):