ID: ALA2087876
Chembl Id: CHEMBL2087876
PubChem CID: 68458136
Max Phase: Preclinical
Molecular Formula: C27H30N4O2S
Molecular Weight: 474.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCOc1ccc(-c2oc3ncnc(NCC4CCCS4)c3c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C27H30N4O2S/c1-31(2)14-15-32-21-12-10-20(11-13-21)25-23(19-7-4-3-5-8-19)24-26(29-18-30-27(24)33-25)28-17-22-9-6-16-34-22/h3-5,7-8,10-13,18,22H,6,9,14-17H2,1-2H3,(H,28,29,30)
Standard InChI Key: BZMLKWKLFHIRRE-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 474.63 | Molecular Weight (Monoisotopic): 474.2089 | AlogP: 5.80 | #Rotatable Bonds: 9 |
| Polar Surface Area: 63.42 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.74 | CX LogP: 4.85 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -0.66 |
| 1. Jiao X, Kopecky DJ, Liu J, Liu J, Jaen JC, Cardozo MG, Sharma R, Walker N, Wesche H, Li S, Farrelly E, Xiao SH, Wang Z, Kayser F.. (2012) Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors., 22 (19): [PMID:22929232] [10.1016/j.bmcl.2012.08.020] |
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