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ID: ALA5290170
Max Phase: Preclinical
Molecular Formula: C20H17N3O4
Molecular Weight: 363.37
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(Cc1nonc1O)c(C)n2C(=O)c1ccccc1
Standard InChI: InChI=1S/C20H17N3O4/c1-12-15(11-17-19(24)22-27-21-17)16-10-14(26-2)8-9-18(16)23(12)20(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,24)
Standard InChI Key: DKXLGDJKCXEKTB-UHFFFAOYSA-N
Associated Targets(Human)
AKR1C3 Tchem Aldo-keto-reductase family 1 member C3 (1414 Activities)
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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LNCaP (8286 Activities)
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HCT-116 (91556 Activities)
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HT-29 (80576 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 363.37 | Molecular Weight (Monoisotopic): 363.1219 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.38 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.21 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 1.22 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -0.80 |
References
| 1. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
Source
Source(1):