ID: ALA117851
Chembl Id: CHEMBL117851
PubChem CID: 13594154
Max Phase: Preclinical
Molecular Formula: C14H13N3O2
Molecular Weight: 255.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cn1cc(Cn2ccnc2)c2ccccc21
Standard InChI: InChI=1S/C14H13N3O2/c18-14(19)9-17-8-11(7-16-6-5-15-10-16)12-3-1-2-4-13(12)17/h1-6,8,10H,7,9H2,(H,18,19)
Standard InChI Key: GYCRCGZCBFOLFS-UHFFFAOYSA-N
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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: 255.28 | Molecular Weight (Monoisotopic): 255.1008 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| 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: 4.11 | CX Basic pKa: 6.46 | CX LogP: 0.81 | CX LogD: -0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -1.63 |
| 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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