ID: ALA4760230
Max Phase: Preclinical
Molecular Formula: C25H24N2O4S
Molecular Weight: 448.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=CSC2=NC(/C=C/c3ccc(OC)cc3)=CC(c3ccc(OC)cc3)N12
Standard InChI: InChI=1S/C25H24N2O4S/c1-4-31-24(28)23-16-32-25-26-19(10-5-17-6-11-20(29-2)12-7-17)15-22(27(23)25)18-8-13-21(30-3)14-9-18/h5-16,22H,4H2,1-3H3/b10-5+
Standard InChI Key: IHAAIBZKAXTBCB-BJMVGYQFSA-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: 448.54 | Molecular Weight (Monoisotopic): 448.1457 | AlogP: 5.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.79 | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -0.32 |
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):