ID: ALA3666047
Chembl Id: CHEMBL3666047
PubChem CID: 45377283
Max Phase: Preclinical
Molecular Formula: C25H19N5O
Molecular Weight: 405.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccncc1)c1cc(-c2ccc3[nH]c(-c4ccncc4)cc3c2)ccn1
Standard InChI: InChI=1S/C25H19N5O/c31-25(29-16-17-3-8-26-9-4-17)24-14-20(7-12-28-24)19-1-2-22-21(13-19)15-23(30-22)18-5-10-27-11-6-18/h1-15,30H,16H2,(H,29,31)
Standard InChI Key: ZNDZJTJFMBHECO-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: 405.46 | Molecular Weight (Monoisotopic): 405.1590 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.40 | CX LogP: 2.82 | CX LogD: 2.81 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.01 |
| 1. (2014) Heteroaryl substituted indole compounds useful as MMP-13 inhibitors, |
Source(1):
