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ID: ALA121241
Max Phase: Preclinical
Molecular Formula: C21H26N4O3S
Molecular Weight: 414.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C21H26N4O3S/c22-14-4-6-18-9-11-20(12-10-18)29(27,28)24(16-5-17-26)21-13-15-23-25(21)19-7-2-1-3-8-19/h1-3,7-13,15,26H,4-6,14,16-17,22H2
Standard InChI Key: GNABAVXBUDZPFZ-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2C8 1492 Activities
Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C18 42 Activities
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Cytochrome P450 2C19 29246 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
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Properties
| Molecular Weight: 414.53 | Molecular Weight (Monoisotopic): 414.1726 | AlogP: 2.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 101.45 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.05 | CX LogP: 2.09 | CX LogD: -0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.17 |
References
| 1. Ha-Duong NT, Dijols S, Marques-Soares C, Minoletti C, Dansette PM, Mansuy D.. (2001) Synthesis of sulfaphenazole derivatives and their use as inhibitors and tools for comparing the active sites of human liver cytochromes P450 of the 2C subfamily., 44 (22): [PMID:11606127] [10.1021/jm010861y] |
Source
Source(1):