ID: ALA4747866
Max Phase: Preclinical
Molecular Formula: C21H16Cl2N2S
Molecular Weight: 399.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CSC2=NC(/C=C/c3ccc(Cl)cc3)=CC(c3ccc(Cl)cc3)N12
Standard InChI: InChI=1S/C21H16Cl2N2S/c1-14-13-26-21-24-19(11-4-15-2-7-17(22)8-3-15)12-20(25(14)21)16-5-9-18(23)10-6-16/h2-13,20H,1H3/b11-4+
Standard InChI Key: BUOQRKSLNHZLHK-NYYWCZLTSA-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: 399.35 | Molecular Weight (Monoisotopic): 398.0411 | AlogP: 6.91 | #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: 5.93 | CX LogD: 5.93 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -0.48 |
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):