ID: ALA3666060
Chembl Id: CHEMBL3666060
PubChem CID: 136198083
Max Phase: Preclinical
Molecular Formula: C17H15N5O3
Molecular Weight: 337.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1cc(-c2ccc3[nH]c(-c4nc(C)no4)cc3c2)n(C)n1
Standard InChI: InChI=1S/C17H15N5O3/c1-9-18-16(25-21-9)13-7-11-6-10(4-5-12(11)19-13)15-8-14(17(23)24-3)20-22(15)2/h4-8,19H,1-3H3
Standard InChI Key: FBGBHZFPHQHNRA-UHFFFAOYSA-N
| 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: 337.34 | Molecular Weight (Monoisotopic): 337.1175 | AlogP: 2.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.67 | CX Basic pKa: ┄ | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.73 |
| 1. (2014) Heteroaryl substituted indole compounds useful as MMP-13 inhibitors, |
Source(1):
