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ID: ALA169372
Max Phase: Preclinical
Molecular Formula: C33H33N3O6
Molecular Weight: 567.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC)C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C33H33N3O6/c1-3-15-35(32(39)42-19-21-10-6-5-7-11-21)16-14-22-23-12-8-9-13-27(23)34-29-24(22)18-36-28(29)17-26-25(30(36)37)20-41-31(38)33(26,40)4-2/h5-13,17,40H,3-4,14-16,18-20H2,1-2H3
Standard InChI Key: YAYJCWOTIVMBGB-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: 567.64 | Molecular Weight (Monoisotopic): 567.2369 | AlogP: 4.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.96 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.02 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: 0.32 |
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):