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ID: ALA4291931
Max Phase: Preclinical
Molecular Formula: C24H21N5O
Molecular Weight: 395.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)NCCc1ccccn1
Standard InChI: InChI=1S/C24H21N5O/c30-23(27-17-13-21-6-4-5-14-26-21)10-9-20-18-29(22-7-2-1-3-8-22)28-24(20)19-11-15-25-16-12-19/h1-12,14-16,18H,13,17H2,(H,27,30)/b10-9+
Standard InChI Key: CECDDASNEGVBJN-MDZDMXLPSA-N
Associated Targets(Human)
Huh-7 12904 Activities
MCF7 126967 Activities
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HCT-116 91556 Activities
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Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
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Cyclooxygenase-2 1953 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: 395.47 | Molecular Weight (Monoisotopic): 395.1746 | AlogP: 3.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.61 | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.71 |
References
| 1. Inceler N, Ozkan Y, Turan NN, Kahraman DC, Cetin-Atalay R, Baytas SN.. (2018) Design, synthesis and biological evaluation of novel 1,3-diarylpyrazoles as cyclooxygenase inhibitors, antiplatelet and anticancer agents., 9 (5): [PMID:30108969] [10.1039/C8MD00022K] |
Source
Source(1):