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ID: ALA353889
Max Phase: Preclinical
Molecular Formula: C19H20N2O4S
Molecular Weight: 372.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
Standard InChI: InChI=1S/C19H20N2O4S/c1-19(2,3)13-9-11-14(12-10-13)26(23,24)21(4)18-20-16-8-6-5-7-15(16)17(22)25-18/h5-12H,1-4H3
Standard InChI Key: BZBFPIVJFSFMTP-UHFFFAOYSA-N
Associated Targets(Human)
Complement C1r 228 Activities
Trypsin I 2306 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: 372.45 | Molecular Weight (Monoisotopic): 372.1144 | AlogP: 3.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.16 |
References
| 1. Plummer JS, Cai C, Hays SJ, Gilmore JL, Emmerling MR, Michael W, Narasimhan LS, Watson MD, Wang K, Nath R, Evans LM, Jaen JC.. (1999) Benzenesulfonamide derivatives of 2-substituted 4H-3,1-benzoxazin-4-ones and benzthiazin-4-ones as inhibitors of complement C1r protease., 9 (6): [PMID:10206542] [10.1016/s0960-894x(99)00095-5] |
Source
Source(1):