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ID: ALA174780
Max Phase: Preclinical
Molecular Formula: C21H20N2O2
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCC1C(=O)c2cccc3c(N)c4ccccc4c(c23)C1=O
Standard InChI: InChI=1S/C21H20N2O2/c1-23(2)11-10-16-20(24)15-9-5-8-14-17(15)18(21(16)25)12-6-3-4-7-13(12)19(14)22/h3-9,16H,10-11,22H2,1-2H3
Standard InChI Key: DCIRJNXFRSTMKD-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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Mus musculus 284745 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: 332.40 | Molecular Weight (Monoisotopic): 332.1525 | AlogP: 3.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 8.24 | CX LogP: 2.61 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: 0.23 |
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):