| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267424
Max Phase: Preclinical
Molecular Formula: C25H22N4O4S
Molecular Weight: 474.54
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1)c1ccccc1
Standard InChI: InChI=1S/C25H22N4O4S/c1-14-8-13-18-19(23(31)29-25(26)27-18)21(14)34-17-11-9-16(10-12-17)22(30)28-20(24(32)33-2)15-6-4-3-5-7-15/h3-13,20H,1-2H3,(H,28,30)(H3,26,27,29,31)/t20-/m1/s1
Standard InChI Key: USTWCHZXMSCEQA-HXUWFJFHSA-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: 474.54 | Molecular Weight (Monoisotopic): 474.1362 | AlogP: 3.61 | #Rotatable Bonds: 6 |
| 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: 1.90 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -0.78 |
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):