| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289121
Max Phase: Preclinical
Molecular Formula: C24H22N4O2S
Molecular Weight: 430.53
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1
Standard InChI: InChI=1S/C24H22N4O2S/c1-14-8-13-19-20(23(30)28-24(25)27-19)21(14)31-18-11-9-17(10-12-18)22(29)26-15(2)16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,26,29)(H3,25,27,28,30)/t15-/m1/s1
Standard InChI Key: PQTLRNICONIUQW-OAHLLOKOSA-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: 430.53 | Molecular Weight (Monoisotopic): 430.1463 | AlogP: 4.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 1.90 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -0.96 |
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):