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ID: ALA322998
Max Phase: Preclinical
Molecular Formula: C29H33N3O8
Molecular Weight: 491.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O.CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCNCC(C)C)OCO3
Standard InChI: InChI=1S/C27H29N3O6.C2H4O2/c1-4-27(33)19-8-21-24-17(11-30(21)25(31)18(19)12-34-26(27)32)15(5-6-28-10-14(2)3)16-7-22-23(36-13-35-22)9-20(16)29-24;1-2(3)4/h7-9,14,28,33H,4-6,10-13H2,1-3H3;1H3,(H,3,4)
Standard InChI Key: VAKWMGYGDOYKMR-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: 2.60 | #Rotatable Bonds: 6 |
| 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: 11.72 | CX Basic pKa: 10.44 | CX LogP: 1.74 | CX LogD: -0.91 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.31 | 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):