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ID: ALA2312643
Max Phase: Preclinical
Molecular Formula: C21H27N9O2
Molecular Weight: 437.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNc1ncc(C(=O)NCCc2nnn[nH]2)c(NC2CCCC2)n1
Standard InChI: InChI=1S/C21H27N9O2/c1-32-17-9-5-2-6-14(17)12-23-21-24-13-16(19(26-21)25-15-7-3-4-8-15)20(31)22-11-10-18-27-29-30-28-18/h2,5-6,9,13,15H,3-4,7-8,10-12H2,1H3,(H,22,31)(H2,23,24,25,26)(H,27,28,29,30)
Standard InChI Key: PRVYCULSPLQIDK-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: 437.51 | Molecular Weight (Monoisotopic): 437.2288 | AlogP: 1.94 | #Rotatable Bonds: 10 |
| Polar Surface Area: 142.63 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.42 | CX Basic pKa: 6.75 | CX LogP: 0.02 | CX LogD: 0.53 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.70 |
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):