| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273148
Max Phase: Preclinical
Molecular Formula: C23H18N4O4S
Molecular Weight: 446.49
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C23H18N4O4S/c1-12-5-10-17-18(21(29)27-23(24)26-17)19(12)32-16-8-6-13(7-9-16)20(28)25-15-4-2-3-14(11-15)22(30)31/h2-11H,1H3,(H,25,28)(H,30,31)(H3,24,26,27,29)
Standard InChI Key: RUTNDZBOBDVEPC-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: 446.49 | Molecular Weight (Monoisotopic): 446.1049 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| 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: 3.92 | CX Basic pKa: 0.93 | CX LogP: 3.95 | CX LogD: 0.74 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -1.00 |
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):