ID: ALA5268501
Chembl Id: CHEMBL5268501
Max Phase: Preclinical
Molecular Formula: C18H17BrN4O4
Molecular Weight: 433.26
Associated Items:
Canonical SMILES: COc1cc(C(=O)n2nc(-c3ccc(Br)cc3)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C18H17BrN4O4/c1-25-13-8-11(9-14(26-2)15(13)27-3)17(24)23-18(20)21-16(22-23)10-4-6-12(19)7-5-10/h4-9H,1-3H3,(H2,20,21,22)
Standard InChI Key: ZGAYSOCMEXOCAF-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 433.26 | Molecular Weight (Monoisotopic): 432.0433 | AlogP: 3.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.97 |
| 1. Aggarwal R, Sumran G.. (2020) An insight on medicinal attributes of 1,2,4-triazoles., 205 [PMID:32771798] [10.1016/j.ejmech.2020.112652] |
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