| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA432606
Max Phase: Preclinical
Molecular Formula: C32H40N4O8
Molecular Weight: 548.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O.CCN(CC)CCNCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
Standard InChI: InChI=1S/C30H36N4O6.C2H4O2/c1-4-30(37)22-14-24-27-20(16-34(24)28(35)21(22)17-40-29(30)36)18(7-8-31-9-10-33(5-2)6-3)19-13-25-26(15-23(19)32-27)39-12-11-38-25;1-2(3)4/h13-15,31,37H,4-12,16-17H2,1-3H3;1H3,(H,3,4)
Standard InChI Key: LNVNHVWEFGQCQW-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: 548.64 | Molecular Weight (Monoisotopic): 548.2635 | AlogP: 2.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.15 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.72 | CX Basic pKa: 9.80 | CX LogP: 1.21 | CX LogD: -1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: 0.29 |
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):