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ID: ALA150850
Max Phase: Preclinical
Molecular Formula: C21H17ClN2O4
Molecular Weight: 396.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(Cl)ccc3nc2-1
Standard InChI: InChI=1S/C21H17ClN2O4/c1-2-21(27)8-18(25)28-10-14-15(21)7-17-19-12(9-24(17)20(14)26)5-11-6-13(22)3-4-16(11)23-19/h3-7,27H,2,8-10H2,1H3
Standard InChI Key: YINRSPZPOWUULX-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase I 7553 Activities
A-427 643 Activities
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PC-3 62116 Activities
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K562 73714 Activities
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MCF7 126967 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: 396.83 | Molecular Weight (Monoisotopic): 396.0877 | AlogP: 3.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 81.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.81 | CX Basic pKa: 2.16 | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: 0.61 |
References
| 1. Lavergne O, Lesueur-Ginot L, Pla Rodas F, Kasprzyk PG, Pommier J, Demarquay D, Prévost G, Ulibarri G, Rolland A, Schiano-Liberatore AM, Harnett J, Pons D, Camara J, Bigg DC.. (1998) Homocamptothecins: synthesis and antitumor activity of novel E-ring-modified camptothecin analogues., 41 (27): [PMID:9876111] [10.1021/jm980400l] |
| 2. Huang Q, Wang L, Lu W.. (2013) Evolution in medicinal chemistry of E-ring-modified Camptothecin analogs as anticancer agents., 63 [PMID:23578545] [10.1016/j.ejmech.2013.01.058] |
Source
Source(1):