| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2311550
Max Phase: Preclinical
Molecular Formula: C21H28Cl2N6O2
Molecular Weight: 467.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](CO)Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1C(=O)NC1CCN(C)CC1
Standard InChI: InChI=1S/C21H28Cl2N6O2/c1-3-15(12-30)25-19-18(20(31)26-16-4-6-29(2)7-5-16)11-24-21(28-19)27-17-9-13(22)8-14(23)10-17/h8-11,15-16,30H,3-7,12H2,1-2H3,(H,26,31)(H2,24,25,27,28)/t15-/m0/s1
Standard InChI Key: DSXGDZUOCYHJFB-HNNXBMFYSA-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: 467.40 | Molecular Weight (Monoisotopic): 466.1651 | AlogP: 3.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.41 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 8.53 | CX LogP: 3.44 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.34 |
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):