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ID: ALA4472475
Max Phase: Preclinical
Molecular Formula: C19H17N3O
Molecular Weight: 303.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1c2ccccc2C(=O)N2CCn3c(cc4ccccc43)C21
Standard InChI: InChI=1S/C19H17N3O/c1-20-16-9-5-3-7-14(16)19(23)22-11-10-21-15-8-4-2-6-13(15)12-17(21)18(20)22/h2-9,12,18H,10-11H2,1H3
Standard InChI Key: TVONGJUEQGKOIL-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
MDA-MB-435 (38290 Activities)
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A549 (127892 Activities)
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TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
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Associated Targets(non-human)
topA DNA topoisomerase 1 (19 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 303.36 | Molecular Weight (Monoisotopic): 303.1372 | AlogP: 3.25 | #Rotatable Bonds: 0 |
| Polar Surface Area: 28.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -0.56 |
References
| 1. Wang L, Fang K, Cheng J, Li Y, Huang Y, Chen S, Dong G, Wu S, Sheng C.. (2020) Scaffold Hopping of Natural Product Evodiamine: Discovery of a Novel Antitumor Scaffold with Excellent Potency against Colon Cancer., 63 (2): [PMID:31880942] [10.1021/acs.jmedchem.9b01626] |
Source
Source(1):