ID: ALA114723
Chembl Id: CHEMBL114723
PubChem CID: 44343361
Max Phase: Preclinical
Molecular Formula: C18H19N3O2
Molecular Weight: 309.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCn1c(C2CC2)c(Cn2ccnc2)c2ccccc21
Standard InChI: InChI=1S/C18H19N3O2/c22-17(23)7-9-21-16-4-2-1-3-14(16)15(18(21)13-5-6-13)11-20-10-8-19-12-20/h1-4,8,10,12-13H,5-7,9,11H2,(H,22,23)
Standard InChI Key: ZSVVMGSKXAVCTQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 309.37 | Molecular Weight (Monoisotopic): 309.1477 | AlogP: 3.24 | #Rotatable Bonds: 6 |
| 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: 4.42 | CX Basic pKa: 6.46 | CX LogP: 1.71 | CX LogD: 0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.98 |
| 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] |
Source(1):
