ID: ALA1242247
Chembl Id: CHEMBL1242247
PubChem CID: 46933132
Max Phase: Preclinical
Molecular Formula: C30H20N4O2S
Molecular Weight: 500.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccccc1
Standard InChI: InChI=1S/C30H20N4O2S/c35-28(21-14-6-2-7-15-21)33-30-32-25(20-12-4-1-5-13-20)26(37-30)27-31-24-19-11-10-18-23(24)29(36)34(27)22-16-8-3-9-17-22/h1-19H,(H,32,33,35)
Standard InChI Key: WXWGZIFOXZNBIR-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: 500.58 | Molecular Weight (Monoisotopic): 500.1307 | AlogP: 6.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.76 | CX Basic pKa: ┄ | CX LogP: 7.11 | CX LogD: 7.11 |
| Aromatic Rings: 6 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -1.23 |
| 1. Giri RS, Thaker HM, Giordano T, Chen B, Nuthalapaty S, Vasu KK, Sudarsanam V.. (2010) Synthesis and evaluation of quinazolinone derivatives as inhibitors of NF-kappaB, AP-1 mediated transcription and eIF-4E mediated translational activation: inhibitors of multi-pathways involve in cancer., 45 (9): [PMID:20557982] [10.1016/j.ejmech.2010.04.038] |
| 2. Abdelrahman A,Yerande SG,Namasivayam V,Klapschinski TA,Alnouri MW,El-Tayeb A,Müller CE. (2020) Substituted 4-phenylthiazoles: Development of potent and selective A, A and dual A/A adenosine receptor antagonists., 186 [PMID:31780082] [10.1016/j.ejmech.2019.111879] |
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