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ID: ALA355108
Max Phase: Preclinical
Molecular Formula: C21H18N2O5
Molecular Weight: 378.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CO)c2cc3ccccc3nc2-1
Standard InChI: InChI=1S/C21H18N2O5/c1-2-21(27)14-8-16-18-12(7-11-5-3-4-6-15(11)22-18)17(9-24)23(16)19(25)13(14)10-28-20(21)26/h3-8,17,24,27H,2,9-10H2,1H3/t17-,21+/m1/s1
Standard InChI Key: UGUBCBRTRUKMMD-UTKZUKDTSA-N
Associated Targets(Human)
KB 17409 Activities
BT-549 31254 Activities
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PLC 23 Activities
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SW480 6023 Activities
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A549 127892 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
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Properties
| Molecular Weight: 378.38 | Molecular Weight (Monoisotopic): 378.1216 | AlogP: 1.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.03 | CX LogP: 0.59 | CX LogD: 0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: 0.75 |
References
| 1. Wang H, Lin S, Hwang K, McPhail AT, Lee K. (1995) The synthesis of 5-substituted camptothecins as potential inhibitors of DNA topoisomerase I, 5 (1): [10.1016/0960-894X(94)00462-O] |
Source
Source(1):