| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288172
Max Phase: Preclinical
Molecular Formula: C25H22N4O4S
Molecular Weight: 474.54
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
Standard InChI: InChI=1S/C25H22N4O4S/c1-14-7-12-18-20(23(31)29-25(26)28-18)21(14)34-17-10-8-16(9-11-17)22(30)27-19(24(32)33)13-15-5-3-2-4-6-15/h2-12,19H,13H2,1H3,(H,27,30)(H,32,33)(H3,26,28,29,31)/t19-/m0/s1
Standard InChI Key: SISFXJRQKYLROK-IBGZPJMESA-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: 3.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 138.17 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.75 | CX Basic pKa: 3.12 | CX LogP: 3.37 | CX LogD: 0.61 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -0.56 |
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):