ID: ALA419943
Chembl Id: CHEMBL419943
PubChem CID: 13594159
Max Phase: Preclinical
Molecular Formula: C16H17N3O3
Molecular Weight: 299.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)c(Cn1ccnc1)cn2CCC(=O)O
Standard InChI: InChI=1S/C16H17N3O3/c1-22-13-2-3-15-14(8-13)12(9-18-7-5-17-11-18)10-19(15)6-4-16(20)21/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H,20,21)
Standard InChI Key: FLRZFWPQWRGGNA-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: 299.33 | Molecular Weight (Monoisotopic): 299.1270 | AlogP: 2.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.28 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.01 | CX Basic pKa: 6.46 | CX LogP: 0.88 | CX LogD: -0.11 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.43 |
| 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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