| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271165
Max Phase: Preclinical
Molecular Formula: C24H20N4O4S
Molecular Weight: 460.52
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(NC(=O)c2ccc(Sc3c(C)ccc4nc(N)[nH]c(=O)c34)cc2)c1
Standard InChI: InChI=1S/C24H20N4O4S/c1-13-6-11-18-19(22(30)28-24(25)27-18)20(13)33-17-9-7-14(8-10-17)21(29)26-16-5-3-4-15(12-16)23(31)32-2/h3-12H,1-2H3,(H,26,29)(H3,25,27,28,30)
Standard InChI Key: JKYVWSPQKYIRQI-UHFFFAOYSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 460.52 | Molecular Weight (Monoisotopic): 460.1205 | AlogP: 4.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 127.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 0.93 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.06 |
References
| 1. Alagarsamy V, Chitra K, Saravanan G, Solomon VR, Sulthana MT, Narendhar B.. (2018) An overview of quinazolines: Pharmacological significance and recent developments., 151 [PMID:29656203] [10.1016/j.ejmech.2018.03.076] |
Source
Source(1):