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ID: ALA179290
Max Phase: Preclinical
Molecular Formula: C25H27N3O3
Molecular Weight: 417.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCN1C(=O)c2cc(NC(=O)C(C)(C)C)cc3cc4ccccc4c(c23)C1=O
Standard InChI: InChI=1S/C25H27N3O3/c1-25(2,3)24(31)26-17-13-16-12-15-8-6-7-9-18(15)21-20(16)19(14-17)22(29)28(23(21)30)11-10-27(4)5/h6-9,12-14H,10-11H2,1-5H3,(H,26,31)
Standard InChI Key: URHORUSQPATJLJ-UHFFFAOYSA-N
Associated Targets(Human)
UACC-375 113 Activities
OVCAR-3 48710 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 417.51 | Molecular Weight (Monoisotopic): 417.2052 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.72 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 8.52 | CX LogP: 3.95 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -0.88 |
References
| 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] |
Source
Source(1):