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ID: ALA4787090
Max Phase: Preclinical
Molecular Formula: C14H13N3O4S
Molecular Weight: 319.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2c(=O)sc3c(=O)[nH]c(C)nc32)c(OC)c1
Standard InChI: InChI=1S/C14H13N3O4S/c1-7-15-12-11(13(18)16-7)22-14(19)17(12)9-5-4-8(20-2)6-10(9)21-3/h4-6H,1-3H3,(H,15,16,18)
Standard InChI Key: NTXAZNYXWMHUBV-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 Activities
IGROV-1 47897 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 319.34 | Molecular Weight (Monoisotopic): 319.0627 | AlogP: 1.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: | CX LogP: 1.18 | CX LogD: 1.08 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.28 |
References
| 1. Mohamed SH,Elgiushy HR,Taha H,Hammad SF,Abou-Taleb NA,A M Abouzid K,Al-Sawaf H,Hassan Z. (2020) An investigative study of antitumor properties of a novel thiazolo[4,5-d]pyrimidine small molecule revealing superior antitumor activity with CDK1 selectivity and potent pro-apoptotic properties., 28 (17): [PMID:32773088] [10.1016/j.bmc.2020.115633] |
Source
Source(1):