ID: ALA3666046
Chembl Id: CHEMBL3666046
PubChem CID: 45377424
Max Phase: Preclinical
Molecular Formula: C27H22FN5O3
Molecular Weight: 483.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)cc(F)n1
Standard InChI: InChI=1S/C27H22FN5O3/c1-15-9-19(12-25(28)30-15)22-11-20-10-18(7-8-21(20)31-22)24-13-23(32-33(24)2)26(34)29-14-16-3-5-17(6-4-16)27(35)36/h3-13,31H,14H2,1-2H3,(H,29,34)(H,35,36)
Standard InChI Key: ACLRHOGMULWJLC-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: 483.50 | Molecular Weight (Monoisotopic): 483.1707 | AlogP: 4.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.90 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.07 | CX Basic pKa: 0.42 | CX LogP: 3.93 | CX LogD: 0.81 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.36 |
| 1. (2014) Heteroaryl substituted indole compounds useful as MMP-13 inhibitors, |
Source(1):
