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ID: ALA307516
Max Phase: Preclinical
Molecular Formula: C23H20N2O4
Molecular Weight: 388.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2CCC3
Standard InChI: InChI=1S/C23H20N2O4/c1-2-23(28)16-9-18-20-14(10-25(18)21(26)15(16)11-29-22(23)27)13-7-3-5-12-6-4-8-17(24-20)19(12)13/h4,6,8-9,28H,2-3,5,7,10-11H2,1H3/t23-/m0/s1
Standard InChI Key: RBIIIWDNGAAFOF-QHCPKHFHSA-N
Associated Targets(Human)
HOC-21 cell line (38 Activities)
QG-56 (221 Activities)
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TOP1 Tclin DNA topoisomerase I (7553 Activities)
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Associated Targets(non-human)
P388 (20296 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: 388.42 | Molecular Weight (Monoisotopic): 388.1423 | AlogP: 2.57 | #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: 11.69 | CX Basic pKa: 4.20 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: 0.73 |
References
| 1. Sugimori M, Ejima A, Ohsuki S, Uoto K, Mitsui I, Kawato Y, Hirota Y, Sato K, Terasawa H.. (1998) Synthesis and antitumor activity of ring A- and F-modified hexacyclic camptothecin analogues., 41 (13): [PMID:9632364] [10.1021/jm970765q] |
Source
Source(1):