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ID: ALA252004
Max Phase: Preclinical
Molecular Formula: C18H17N3O2S3
Molecular Weight: 403.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2cccc(C)n2)c1
Standard InChI: InChI=1S/C18H17N3O2S3/c1-11-5-3-8-14(21-11)12-6-4-7-13(9-12)26(22,23)16-10-15(17(19)20)25-18(16)24-2/h3-10H,1-2H3,(H3,19,20)
Standard InChI Key: YQJRHMKRLFALRU-UHFFFAOYSA-N
Associated Targets(Human)
Complement C1s 188 Activities
Dopamine transporter 10535 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 403.55 | Molecular Weight (Monoisotopic): 403.0483 | AlogP: 3.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.83 | CX LogP: 3.50 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -1.42 |
References
| 1. Travins JM, Ali F, Huang H, Ballentine SK, Khalil E, Hufnagel HR, Pan W, Gushue J, Leonard K, Bone RF, Soll RM, DesJarlais RL, Crysler CS, Ninan N, Kirkpatrick J, Cummings MD, Huebert N, Molloy CJ, Gaul M, Tomczuk BE, Subasinghe NL.. (2008) Biphenylsulfonyl-thiophene-carboxamidine inhibitors of the complement component C1s., 18 (5): [PMID:18242991] [10.1016/j.bmcl.2008.01.064] |
Source
Source(1):