ID: ALA2141533
Chembl Id: CHEMBL2141533
PubChem CID: 53383321
Max Phase: Preclinical
Molecular Formula: C27H22N4O3
Molecular Weight: 450.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C)c1NC(=O)C(c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21
Standard InChI: InChI=1S/C27H22N4O3/c1-17-7-5-8-18(2)23(17)30-26(32)25(19-12-14-28-15-13-19)31-21-10-4-3-9-20(21)29-24(27(31)33)22-11-6-16-34-22/h3-16,25H,1-2H3,(H,30,32)
Standard InChI Key: GJPRSIGHIYAOGV-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 450.50 | Molecular Weight (Monoisotopic): 450.1692 | AlogP: 4.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.39 | CX Basic pKa: 5.00 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.32 |
| 1. PubChem BioAssay data set, |
Source(1):
