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ID: ALA559204
Max Phase: Preclinical
Molecular Formula: C14H13N3O2S2
Molecular Weight: 319.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(N(Cc2ccsc2)Cc2cccs2)[nH]n1
Standard InChI: InChI=1S/C14H13N3O2S2/c18-14(19)12-6-13(16-15-12)17(7-10-3-5-20-9-10)8-11-2-1-4-21-11/h1-6,9H,7-8H2,(H,15,16)(H,18,19)
Standard InChI Key: AHGROBOIZXOOSW-UHFFFAOYSA-N
Associated Targets(Human)
HM74 nicotinic acid GPCR 353 Activities
Hydroxycarboxylic acid receptor 2 1903 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: 319.41 | Molecular Weight (Monoisotopic): 319.0449 | AlogP: 3.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.22 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 1.28 | CX LogP: 3.66 | CX LogD: 0.46 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -2.28 |
References
| 1. Skinner PJ, Webb PJ, Sage CR, Dang TH, Pride CC, Chen R, Tamura SY, Richman JG, Connolly DT, Semple G.. (2009) 5-N,N-Disubstituted 5-aminopyrazole-3-carboxylic acids are highly potent agonists of GPR109b., 19 (15): [PMID:19524438] [10.1016/j.bmcl.2009.05.108] |
Source
Source(1):