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ID: ALA190299
Max Phase: Preclinical
Molecular Formula: C21H25N5O3
Molecular Weight: 395.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(-n2cccn2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1
Standard InChI: InChI=1S/C21H25N5O3/c1-15-18(19(25(5)24-15)26-12-6-11-22-26)13-23-28-14-16-7-9-17(10-8-16)20(27)29-21(2,3)4/h6-13H,14H2,1-5H3/b23-13+
Standard InChI Key: DEKMFJOUHVAUJR-YDZHTSKRSA-N
Associated Targets(Human)
XF498 12972 Activities
HCT-15 51914 Activities
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A549 127892 Activities
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SK-OV-3 52876 Activities
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SK-MEL-2 46422 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: 395.46 | Molecular Weight (Monoisotopic): 395.1957 | AlogP: 3.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.53 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.25 | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -1.62 |
References
| 1. Park HJ, Lee K, Park SJ, Ahn B, Lee JC, Cho H, Lee KI.. (2005) Identification of antitumor activity of pyrazole oxime ethers., 15 (13): [PMID:15922597] [10.1016/j.bmcl.2005.03.082] |
Source
Source(1):