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ID: ALA4851375
Max Phase: Preclinical
Molecular Formula: C24H28N2O
Molecular Weight: 360.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CC2C(=O)N(C3CCCCC3)N=C2c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C24H28N2O/c1-17-8-12-19(13-9-17)16-22-23(20-14-10-18(2)11-15-20)25-26(24(22)27)21-6-4-3-5-7-21/h8-15,21-22H,3-7,16H2,1-2H3
Standard InChI Key: WIXUXAFPTNJYDK-UHFFFAOYSA-N
Associated Targets(Human)
Carboxylesterase 2 583 Activities
Caco-2 12174 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
3T3-L1 3664 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 360.50 | Molecular Weight (Monoisotopic): 360.2202 | AlogP: 5.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 1.65 | CX LogP: 6.24 | CX LogD: 6.24 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.40 |
References
| 1. Qian XK, Zhang J, Song PF, Zhao YS, Ma HY, Jin Q, Wang DD, Guan XQ, Li SY, Bao X, Zou LW.. (2021) Discovery of pyrazolones as novel carboxylesterase 2 inhibitors that potently inhibit the adipogenesis in cells., 40 [PMID:33965840] [10.1016/j.bmc.2021.116187] |
Source
Source(1):