| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4856619
Max Phase: Preclinical
Molecular Formula: C24H29ClN6OS
Molecular Weight: 485.06
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCSc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl
Standard InChI: InChI=1S/C24H29ClN6OS/c1-4-33-22-8-6-5-7-20(22)27-23-18(25)16-26-24(29-23)28-19-10-9-17(15-21(19)32-3)31-13-11-30(2)12-14-31/h5-10,15-16H,4,11-14H2,1-3H3,(H2,26,27,28,29)
Standard InChI Key: GMUJFKMEUAFHDT-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 |
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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: 485.06 | Molecular Weight (Monoisotopic): 484.1812 | AlogP: 5.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 65.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 7.84 | CX LogP: 5.49 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.81 |
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):