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ID: ALA322309
Max Phase: Preclinical
Molecular Formula: C27H31N3O6
Molecular Weight: 433.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O.CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C
Standard InChI: InChI=1S/C25H27N3O4.C2H4O2/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22;1-2(3)4/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3;1H3,(H,3,4)
Standard InChI Key: REPBLEOQNSMJSL-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: 433.51 | Molecular Weight (Monoisotopic): 433.2002 | AlogP: 2.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.45 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 10.24 | CX LogP: 1.69 | CX LogD: -0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: 0.74 |
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):