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ID: ALA4752523
Max Phase: Preclinical
Molecular Formula: C18H19N3O3S2
Molecular Weight: 389.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1nccs1
Standard InChI: InChI=1S/C18H19N3O3S2/c22-18(21-26(23,24)10-7-16-19-8-9-25-16)20-17-14-5-1-3-12(14)11-13-4-2-6-15(13)17/h7-11H,1-6H2,(H2,20,21,22)/b10-7+
Standard InChI Key: BHWDYFGTRWGKRI-JXMROGBWSA-N
Associated Targets(Human)
Cytochrome P450 2C8 1492 Activities
Cytochrome P450 2C9 32119 Activities
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Interferon-inducible protein AIM2 13 Activities
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NACHT, LRR and PYD domains-containing protein 3 908 Activities
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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: 389.50 | Molecular Weight (Monoisotopic): 389.0868 | AlogP: 3.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.16 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 2.48 | CX LogP: 3.41 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.10 |
References
| 1. Agarwal S,Pethani JP,Shah HA,Vyas V,Sasane S,Bhavsar H,Bandyopadhyay D,Giri P,Viswanathan K,Jain MR,Sharma R. (2020) Identification of a novel orally bioavailable NLRP3 inflammasome inhibitor., 30 (21.0): [PMID:32980515] [10.1016/j.bmcl.2020.127571] |
Source
Source(1):