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ID: ALA352557
Max Phase: Preclinical
Molecular Formula: C26H27N3O5
Molecular Weight: 461.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN1CCOCC1
Standard InChI: InChI=1S/C26H27N3O5/c1-2-26(32)20-13-22-23-18(14-29(22)24(30)19(20)15-34-25(26)31)16(7-8-28-9-11-33-12-10-28)17-5-3-4-6-21(17)27-23/h3-6,13,32H,2,7-12,14-15H2,1H3
Standard InChI Key: TYZMMQCZNRBREP-UHFFFAOYSA-N
Associated Targets(Human)
DLD-1 17511 Activities
Caov-3 cell line 328 Activities
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KATO III stomach cancer cell line 114 Activities
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A 172 535 Activities
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Associated Targets(non-human)
L1210 27553 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: 461.52 | Molecular Weight (Monoisotopic): 461.1951 | AlogP: 1.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.89 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 6.96 | CX LogP: 1.23 | CX LogD: 1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: 0.37 |
References
| 1. Jew S, Kim H, Kim MG, Roh E, Cho Y, Kim J, Cha K, Lee K, Han H, Choi J, Lee H. (1996) Synthesis and antitumor activity of 7-substituted 20(RS)-camptothecin analogues, 6 (7): [10.1016/0960-894X(96)00131-X] |
Source
Source(1):