| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4851559
Max Phase: Preclinical
Molecular Formula: C24H31ClN6O2S
Molecular Weight: 503.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[S+]([O-])c1ccccc1Nc1nc(Nc2ccc(N(C)CCN(C)C)cc2OC)ncc1Cl
Standard InChI: InChI=1S/C24H31ClN6O2S/c1-6-34(32)22-10-8-7-9-20(22)27-23-18(25)16-26-24(29-23)28-19-12-11-17(15-21(19)33-5)31(4)14-13-30(2)3/h7-12,15-16H,6,13-14H2,1-5H3,(H2,26,27,28,29)
Standard InChI Key: MZNJEBXGKVNPDC-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H2228 1030 Activities
Associated Targets(non-human)
BaF3 4657 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: Unknown | 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: 503.07 | Molecular Weight (Monoisotopic): 502.1918 | AlogP: 4.75 | #Rotatable Bonds: 11 |
| Polar Surface Area: 88.61 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 8.93 | CX LogP: 4.02 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.29 |
References
| 1. Wu F, Yao H, Li W, Zhang N, Fan Y, Chan ASC, Li X, An B.. (2021) Synthesis and evaluation of novel 2,4-diaminopyrimidines bearing a sulfoxide moiety as anaplastic lymphoma kinase (ALK) inhibition agents., 48 [PMID:34245852] [10.1016/j.bmcl.2021.128253] |
Source
Source(1):