ID: ALA1242426
Chembl Id: CHEMBL1242426
PubChem CID: 46933135
Max Phase: Preclinical
Molecular Formula: C31H22N4O3S
Molecular Weight: 530.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C31H22N4O3S/c1-38-23-18-16-22(17-19-23)35-28(32-25-15-9-8-14-24(25)30(35)37)27-26(20-10-4-2-5-11-20)33-31(39-27)34-29(36)21-12-6-3-7-13-21/h2-19H,1H3,(H,33,34,36)
Standard InChI Key: NSPLCYNFENUCGD-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: 530.61 | Molecular Weight (Monoisotopic): 530.1413 | AlogP: 6.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.76 | CX Basic pKa: ┄ | CX LogP: 6.95 | CX LogD: 6.95 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -1.20 |
| 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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