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ID: ALA1797553
Max Phase: Preclinical
Molecular Formula: C20H19ClN2O4S2
Molecular Weight: 450.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C20H19ClN2O4S2/c21-17-6-10-20(11-7-17)29(26,27)23-18-8-12-19(13-9-18)28(24,25)22-15-14-16-4-2-1-3-5-16/h1-13,22-23H,14-15H2
Standard InChI Key: PQQLODYVGLJYKM-UHFFFAOYSA-N
Associated Targets(Human)
PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
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Associated Targets(non-human)
Carm1 Histone-arginine methyltransferase CARM1 (53 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: 450.97 | Molecular Weight (Monoisotopic): 450.0475 | AlogP: 3.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.51 | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.41 |
References
| 1. Bissinger EM, Heinke R, Spannhoff A, Eberlin A, Metzger E, Cura V, Hassenboehler P, Cavarelli J, Schüle R, Bedford MT, Sippl W, Jung M.. (2011) Acyl derivatives of p-aminosulfonamides and dapsone as new inhibitors of the arginine methyltransferase hPRMT1., 19 (12): [PMID:21440447] [10.1016/j.bmc.2011.02.032] |
Source
Source(1):