| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2312343
Max Phase: Preclinical
Molecular Formula: C22H30N6O3
Molecular Weight: 426.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNc1ncc(C(=O)NCCNC(C)=O)c(NC2CCCC2)n1
Standard InChI: InChI=1S/C22H30N6O3/c1-15(29)23-11-12-24-21(30)18-14-26-22(28-20(18)27-17-8-4-5-9-17)25-13-16-7-3-6-10-19(16)31-2/h3,6-7,10,14,17H,4-5,8-9,11-13H2,1-2H3,(H,23,29)(H,24,30)(H2,25,26,27,28)
Standard InChI Key: ORYKMIWQJHCMKB-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: 426.52 | Molecular Weight (Monoisotopic): 426.2379 | AlogP: 2.32 | #Rotatable Bonds: 10 |
| Polar Surface Area: 117.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.76 | CX Basic pKa: 6.75 | CX LogP: 1.94 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.18 |
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):