| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215758
Max Phase: Preclinical
Molecular Formula: C22H16N4O3
Molecular Weight: 384.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
Standard InChI: InChI=1S/C22H16N4O3/c1-14(28-19-5-3-2-4-16(19)13-23)21(27)25-17-6-7-20-18(12-17)26-22(29-20)15-8-10-24-11-9-15/h2-12,14H,1H3,(H,25,27)/t14-/m0/s1
Standard InChI Key: CEKUPWBAYYTRDS-AWEZNQCLSA-N
Associated Targets(Human)
IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
GMPR2 Tbio GMP reductase 2 (49 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 384.40 | Molecular Weight (Monoisotopic): 384.1222 | AlogP: 4.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 2.83 | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.55 | 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):