ID: ALA4571984
Chembl Id: CHEMBL4571984
PubChem CID: 69630359
Max Phase: Preclinical
Molecular Formula: C24H22N4O3
Molecular Weight: 414.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1
Standard InChI: InChI=1S/C24H22N4O3/c1-24(2,3)23(30)27-18-10-6-15(7-11-18)21(29)26-17-12-8-16(9-13-17)22-28-20-19(31-22)5-4-14-25-20/h4-14H,1-3H3,(H,26,29)(H,27,30)
Standard InChI Key: HXOMIQXOOFREEL-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: Unknown | 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 |
|---|
| Molecular Weight: 414.47 | Molecular Weight (Monoisotopic): 414.1692 | AlogP: 5.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.27 | CX Basic pKa: 0.63 | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.45 |
| 1. (2012) Entpd5 inhibitors, |
Source(1):
