ID: ALA4781046
Max Phase: Preclinical
Molecular Formula: C22H20N2S
Molecular Weight: 344.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=C/C2=CC(c3ccc(C)cc3)N3C=CSC3=N2)cc1
Standard InChI: InChI=1S/C22H20N2S/c1-16-3-7-18(8-4-16)9-12-20-15-21(19-10-5-17(2)6-11-19)24-13-14-25-22(24)23-20/h3-15,21H,1-2H3/b12-9+
Standard InChI Key: SREHUNQCGFAAHR-FMIVXFBMSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 344.48 | Molecular Weight (Monoisotopic): 344.1347 | AlogP: 5.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 15.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.34 | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.21 |
References
| 1. Al-Rashood ST,Elshahawy SS,El-Qaias AM,El-Behedy DS,Hassanin AA,El-Sayed SM,El-Messery SM,Shaldam MA,Hassan GS. (2020) New thiazolopyrimidine as anticancer agents: Synthesis, biological evaluation, DNA binding, molecular modeling and ADMET study., 30 (23.0): [PMID:33068712] [10.1016/j.bmcl.2020.127611] |
Source
Source(1):