| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA161404
Max Phase: Preclinical
Molecular Formula: C28H27N3O3S
Molecular Weight: 485.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)c3c(C)ccc1c23
Standard InChI: InChI=1S/C28H27N3O3S/c1-18-5-14-23-27-24(30-28(23)29-2)15-16-25(26(18)27)31(3)17-19-6-10-21(11-7-19)35(32,33)22-12-8-20(34-4)9-13-22/h5-16H,17H2,1-4H3,(H,29,30)
Standard InChI Key: KRTFQFKWHRZAPU-UHFFFAOYSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
CCRF-CEM 65223 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GC3/MTK- 148 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Thymidylate synthase 595 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L1210 27553 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 485.61 | Molecular Weight (Monoisotopic): 485.1773 | AlogP: 5.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.09 | CX LogP: 5.38 | CX LogD: 4.64 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.85 |
References
| 1. Varney MD, Marzoni GP, Palmer CL, Deal JG, Webber S, Welsh KM, Bacquet RJ, Bartlett CA, Morse CA, Booth CL.. (1992) Crystal-structure-based design and synthesis of benz[cd]indole-containing inhibitors of thymidylate synthase., 35 (4): [PMID:1542093] [10.1021/jm00082a006] |
Source
Source(1):