ID: ALA117459
Chembl Id: CHEMBL117459
PubChem CID: 13594161
Max Phase: Preclinical
Molecular Formula: C15H14BrN3O2
Molecular Weight: 348.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCn1cc(Cn2ccnc2)c2cc(Br)ccc21
Standard InChI: InChI=1S/C15H14BrN3O2/c16-12-1-2-14-13(7-12)11(8-18-6-4-17-10-18)9-19(14)5-3-15(20)21/h1-2,4,6-7,9-10H,3,5,8H2,(H,20,21)
Standard InChI Key: VGAGUWZSTXVJNP-UHFFFAOYSA-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: 348.20 | Molecular Weight (Monoisotopic): 347.0269 | AlogP: 3.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.05 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.61 | CX Basic pKa: 6.46 | CX LogP: 1.79 | CX LogD: 0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.61 |
| 1. Cross PE, Dickinson RP, Parry MJ, Randall MJ.. (1986) Selective thromboxane synthetase inhibitors. 2. 3-(1H-imidazol-1-ylmethyl)-2-methyl-1H-indole-1-propanoic acid and analogues., 29 (3): [PMID:3081722] [10.1021/jm00153a007] |
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