| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266971
Max Phase: Preclinical
Molecular Formula: C28H25N5O4S
Molecular Weight: 527.61
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1
Standard InChI: InChI=1S/C28H25N5O4S/c1-15-7-12-21-23(26(35)33-28(29)32-21)24(15)38-18-10-8-16(9-11-18)25(34)31-22(27(36)37-2)13-17-14-30-20-6-4-3-5-19(17)20/h3-12,14,22,30H,13H2,1-2H3,(H,31,34)(H3,29,32,33,35)/t22-/m0/s1
Standard InChI Key: SNVPWSDKUBDALN-QFIPXVFZSA-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: 527.61 | Molecular Weight (Monoisotopic): 527.1627 | AlogP: 3.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 142.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 3.40 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: -0.55 |
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):