ID: ALA4757444
Max Phase: Preclinical
Molecular Formula: C23H22N2O2S
Molecular Weight: 390.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C2=CC(c3ccc(OC)cc3)N3C=C(C)SC3=N2)cc1
Standard InChI: InChI=1S/C23H22N2O2S/c1-16-15-25-22(18-7-12-21(27-3)13-8-18)14-19(24-23(25)28-16)9-4-17-5-10-20(26-2)11-6-17/h4-15,22H,1-3H3/b9-4+
Standard InChI Key: TYKJZNPCWWCYQU-RUDMXATFSA-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: 390.51 | Molecular Weight (Monoisotopic): 390.1402 | AlogP: 5.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.16 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.14 |
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):