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ID: ALA357631
Max Phase: Preclinical
Molecular Formula: C18H16N2O
Molecular Weight: 276.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c3c(C)c4ccnc(C)c4cc3c2c1
Standard InChI: InChI=1S/C18H16N2O/c1-10-13-6-7-19-11(2)14(13)9-16-15-8-12(21-3)4-5-17(15)20-18(10)16/h4-9,20H,1-3H3
Standard InChI Key: ULYVKQSCHAJLQG-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H69 (709 Activities)
NCI-H417 (34 Activities)
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NCI-H460 (60772 Activities)
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NCI-H358 (882 Activities)
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Molecule Features
| Natural Product: Yes | 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: 276.34 | Molecular Weight (Monoisotopic): 276.1263 | AlogP: 4.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.44 | CX LogP: 3.35 | CX LogD: 3.31 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: 0.12 |
References
| 1. Ruckdeschel JC, Modi SP, el-Hamouly W, Portuese E, Archer S.. (1992) N-methylcarbamate derivatives of ellipticine and olivacine with cytotoxic activity against four human lung cancer cell lines., 35 (26): [PMID:1479585] [10.1021/jm00104a011] |
Source
Source(1):