| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4284273
Max Phase: Preclinical
Molecular Formula: C27H30N6OS
Molecular Weight: 486.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCSc1nc(N2CCN(Cc3ccccc3)CC2)c2ncc(=O)n(Cc3ccccc3)c2n1
Standard InChI: InChI=1S/C27H30N6OS/c1-2-17-35-27-29-25(32-15-13-31(14-16-32)19-21-9-5-3-6-10-21)24-26(30-27)33(23(34)18-28-24)20-22-11-7-4-8-12-22/h3-12,18H,2,13-17,19-20H2,1H3
Standard InChI Key: CBXWXLCHTJTTLU-UHFFFAOYSA-N
Associated Targets(Human)
MKN-45 2102 Activities
MGC-803 6426 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ECa-109 cell line 1254 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NCI-H1650 1118 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: 486.65 | Molecular Weight (Monoisotopic): 486.2202 | AlogP: 4.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.15 | CX LogP: 5.88 | CX LogD: 5.69 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.46 |
References
| 1. Li ZH, Zhao TQ, Liu XQ, Zhao B, Wang C, Geng PF, Cao YQ, Fu DJ, Jiang LP, Yu B, Liu HM.. (2018) Synthesis and preliminary antiproliferative activity of new pteridin-7(8H)-one derivatives., 143 [PMID:29113745] [10.1016/j.ejmech.2017.10.037] |
Source
Source(1):