| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2312644
Max Phase: Preclinical
Molecular Formula: C24H36N6O2
Molecular Weight: 440.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNc1ncc(C(=O)NCCCCN(C)C)c(NC2CCCC2)n1
Standard InChI: InChI=1S/C24H36N6O2/c1-30(2)15-9-8-14-25-23(31)20-17-27-24(29-22(20)28-19-11-5-6-12-19)26-16-18-10-4-7-13-21(18)32-3/h4,7,10,13,17,19H,5-6,8-9,11-12,14-16H2,1-3H3,(H,25,31)(H2,26,27,28,29)
Standard InChI Key: XRVJAGGPZDYDCW-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Liver microsomes 16955 Activities
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P-selectin 551 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Associated Targets(non-human)
Liver microsomes 8692 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: 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 440.59 | Molecular Weight (Monoisotopic): 440.2900 | AlogP: 3.52 | #Rotatable Bonds: 12 |
| Polar Surface Area: 91.41 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.79 | CX Basic pKa: 9.49 | CX LogP: 3.51 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.27 |
References
| 1. Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.. (2013) Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase., 23 (4): [PMID:23312943] [10.1016/j.bmcl.2012.12.028] |
Source
Source(1):