ID: ALA556091
Chembl Id: CHEMBL556091
PubChem CID: 44221345
Max Phase: Preclinical
Molecular Formula: C14H11Cl2N3OS2
Molecular Weight: 372.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C14H11Cl2N3OS2/c1-2-9-11(21-6-3-4-7(15)8(16)5-6)10-12(20)18-14(17)19-13(10)22-9/h3-5H,2H2,1H3,(H3,17,18,19,20)
Standard InChI Key: KGKLEEPOANHZID-UHFFFAOYSA-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: 372.30 | Molecular Weight (Monoisotopic): 370.9721 | AlogP: 4.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.90 | CX Basic pKa: 1.69 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -1.50 |
| 1. Gangjee A, Li W, Kisliuk RL, Cody V, Pace J, Piraino J, Makin J.. (2009) Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents., 52 (15): [PMID:19719239] [10.1021/jm900490a] |
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