ID: ALA3774773
Chembl Id: CHEMBL3774773
PubChem CID: 135433607
Max Phase: Preclinical
Molecular Formula: C10H12N4O2S
Molecular Weight: 252.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC/C=C/Cn1c(=O)sc2c(=O)[nH]c(N)nc21
Standard InChI: InChI=1S/C10H12N4O2S/c1-2-3-4-5-14-7-6(17-10(14)16)8(15)13-9(11)12-7/h3-4H,2,5H2,1H3,(H3,11,12,13,15)/b4-3+
Standard InChI Key: QNXPFPXSBCCNAJ-ONEGZZNKSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 252.30 | Molecular Weight (Monoisotopic): 252.0681 | AlogP: 0.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.79 | CX Basic pKa: 1.27 | CX LogP: 1.12 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.57 |
| 1. Kuppast B, Fahmy H.. (2016) Thiazolo[4,5-d]pyrimidines as a privileged scaffold in drug discovery., 113 [PMID:26942627] [10.1016/j.ejmech.2016.02.031] |
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