ID: ALA3329562
Chembl Id: CHEMBL3329562
PubChem CID: 72376513
Max Phase: Preclinical
Molecular Formula: C18H20BrN3O2
Molecular Weight: 390.28
Molecule Type: Small molecule
Associated Items:
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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] |
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