ID: ALA1242892
Chembl Id: CHEMBL1242892
PubChem CID: 46933280
Max Phase: Preclinical
Molecular Formula: C30H19ClN4O2S
Molecular Weight: 535.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1)c1ccccc1
Standard InChI: InChI=1S/C30H19ClN4O2S/c31-21-15-17-22(18-16-21)35-27(32-24-14-8-7-13-23(24)29(35)37)26-25(19-9-3-1-4-10-19)33-30(38-26)34-28(36)20-11-5-2-6-12-20/h1-18H,(H,33,34,36)
Standard InChI Key: FICNZZJYVDEKJY-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: 535.03 | Molecular Weight (Monoisotopic): 534.0917 | AlogP: 7.08 | #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: 7.71 | CX LogD: 7.71 |
| Aromatic Rings: 6 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -1.37 |
| 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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