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ID: ALA72974
Max Phase: Preclinical
Molecular Formula: C21H17FN2O4
Molecular Weight: 380.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(F)cc3nc2-1
Standard InChI: InChI=1S/C21H17FN2O4/c1-2-21(27)8-18(25)28-10-14-15(21)7-17-19-12(9-24(17)20(14)26)5-11-3-4-13(22)6-16(11)23-19/h3-7,27H,2,8-10H2,1H3/t21-/m1/s1
Standard InChI Key: JIPOGPVPKKFGSN-OAQYLSRUSA-N
Associated Targets(Human)
DNA topoisomerase I 7553 Activities
HT-29 80576 Activities
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A549 127892 Activities
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T-24 2342 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: 380.38 | Molecular Weight (Monoisotopic): 380.1172 | AlogP: 2.61 | #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: 2.52 | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: 0.55 |
References
| 1. Lavergne O, Demarquay D, Bailly C, Lanco C, Rolland A, Huchet M, Coulomb H, Muller N, Baroggi N, Camara J, Le Breton C, Manginot E, Cazaux JB, Bigg DC.. (2000) Topoisomerase I-mediated antiproliferative activity of enantiomerically pure fluorinated homocamptothecins., 43 (11): [PMID:10841808] [10.1021/jm000129j] |
| 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):