ID: ALA175042
Chembl Id: CHEMBL175042
PubChem CID: 10407055
Max Phase: Preclinical
Molecular Formula: C23H22N2O3
Molecular Weight: 374.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1c2ccccc2c2c3c(cccc13)C(=O)C(CCN(C)C)C2=O
Standard InChI: InChI=1S/C23H22N2O3/c1-13(26)24-21-15-8-5-4-7-14(15)20-19-16(21)9-6-10-17(19)22(27)18(23(20)28)11-12-25(2)3/h4-10,18H,11-12H2,1-3H3,(H,24,26)
Standard InChI Key: ZXXHVPGSHYJQCC-UHFFFAOYSA-N
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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: 374.44 | Molecular Weight (Monoisotopic): 374.1630 | AlogP: 3.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.46 | CX Basic pKa: 8.23 | CX LogP: 2.68 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -0.01 |
| 1. Sami SM, Dorr RT, Sólyom AM, Alberts DS, Remers WA.. (1995) Amino-substituted 2-[2'-(dimethylamino)ethyl]-1,2-dihydro-3H- dibenz[de,h]isoquinoline-1,3-diones. Synthesis, antitumor activity, and quantitative structure--activity relationship., 38 (6): [PMID:7699715] [10.1021/jm00006a018] |
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