ID: ALA4792094
Max Phase: Preclinical
Molecular Formula: C17H14N2S3
Molecular Weight: 342.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CN2C(=NC(/C=C/c3cccs3)=CC2c2cccs2)S1
Standard InChI: InChI=1S/C17H14N2S3/c1-12-11-19-15(16-5-3-9-21-16)10-13(18-17(19)22-12)6-7-14-4-2-8-20-14/h2-11,15H,1H3/b7-6+
Standard InChI Key: RVRCYOKZYZDGHG-VOTSOKGWSA-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: 342.51 | Molecular Weight (Monoisotopic): 342.0319 | AlogP: 5.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 15.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.91 | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -1.16 |
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):