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ID: ALA109181
Max Phase: Preclinical
Molecular Formula: C29H33N3O8
Molecular Weight: 491.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O.CCCCNCCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
Standard InChI: InChI=1S/C27H29N3O6.C2H4O2/c1-3-5-7-28-8-6-15-16-9-22-23(36-14-35-22)11-20(16)29-24-17(15)12-30-21(24)10-19-18(25(30)31)13-34-26(32)27(19,33)4-2;1-2(3)4/h9-11,28,33H,3-8,12-14H2,1-2H3;1H3,(H,3,4)
Standard InChI Key: CDTXIPRRSUMSBL-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: 491.54 | Molecular Weight (Monoisotopic): 491.2056 | AlogP: 2.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.91 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 10.31 | CX LogP: 1.85 | CX LogD: -0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: 0.78 |
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):