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ID: ALA441645
Max Phase: Preclinical
Molecular Formula: C31H37N3O8
Molecular Weight: 519.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O.CCC(C)CNCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
Standard InChI: InChI=1S/C29H33N3O6.C2H4O2/c1-4-16(3)13-30-7-6-17-18-10-24-25(37-9-8-36-24)12-22(18)31-26-19(17)14-32-23(26)11-21-20(27(32)33)15-38-28(34)29(21,35)5-2;1-2(3)4/h10-12,16,30,35H,4-9,13-15H2,1-3H3;1H3,(H,3,4)
Standard InChI Key: SJNISMQKIJGWFU-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
DLD-1 17511 Activities
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HEC-1B cell line 31 Activities
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Caov-3 cell line 328 Activities
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KATO III stomach cancer cell line 114 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: 519.60 | Molecular Weight (Monoisotopic): 519.2369 | AlogP: 3.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.91 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 10.46 | CX LogP: 2.08 | CX LogD: -0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: 0.71 |
References
| 1. Jew S, Kim HJ, Kim MG, Roh EY, Hong CI, Kim JK, Lee JH, Lee H, Park H.. (1999) Synthesis and in vitro cytotoxicity of hexacyclic camptothecin analogues., 9 (22): [PMID:10576688] [10.1016/s0960-894x(99)00555-7] |
Source
Source(1):