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ID: ALA474115
Max Phase: Preclinical
Molecular Formula: C21H28N2O4S2
Molecular Weight: 436.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCCN1CCCC1
Standard InChI: InChI=1S/C21H28N2O4S2/c1-2-18-11-12-20(28(24,25)19-9-4-3-5-10-19)17-21(18)29(26,27)22-13-8-16-23-14-6-7-15-23/h3-5,9-12,17,22H,2,6-8,13-16H2,1H3
Standard InChI Key: BIBIRYOMYMGACJ-UHFFFAOYSA-N
Associated Targets(Human)
Secreted frizzled-related protein 1 240 Activities
Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 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: 436.60 | Molecular Weight (Monoisotopic): 436.1490 | AlogP: 2.85 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 7.01 | CX LogP: 3.20 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.70 |
References
| 1. Gopalsamy A, Shi M, Stauffer B, Bahat R, Billiard J, Ponce-de-Leon H, Seestaller-Wehr L, Fukayama S, Mangine A, Moran R, Krishnamurthy G, Bodine P.. (2008) Identification of diarylsulfone sulfonamides as secreted frizzled related protein-1 (sFRP-1) inhibitors., 51 (24): [PMID:19053830] [10.1021/jm801069w] |
Source
Source(1):