ID: ALA4793179
Max Phase: Preclinical
Molecular Formula: C23H22N2S
Molecular Weight: 358.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CSC2=NC(/C=C/c3ccc(C)cc3)=CC(c3ccc(C)cc3)N12
Standard InChI: InChI=1S/C23H22N2S/c1-16-4-8-19(9-5-16)10-13-21-14-22(20-11-6-17(2)7-12-20)25-18(3)15-26-23(25)24-21/h4-15,22H,1-3H3/b13-10+
Standard InChI Key: SHOOADDFKPDHNC-JLHYYAGUSA-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: 358.51 | Molecular Weight (Monoisotopic): 358.1504 | AlogP: 6.22 | #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: 5.08 | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.36 |
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):