| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3401291
Max Phase: Preclinical
Molecular Formula: C30H28N6O2S
Molecular Weight: 536.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(-c3ncc[nH]3)cc2)n1
Standard InChI: InChI=1S/C30H28N6O2S/c1-18-22(7-5-8-23(18)35-29(37)26-16-20-6-3-4-9-25(20)39-26)24-17-36(2)30(38)28(34-24)33-21-12-10-19(11-13-21)27-31-14-15-32-27/h5,7-8,10-17H,3-4,6,9H2,1-2H3,(H,31,32)(H,33,34)(H,35,37)
Standard InChI Key: BZDYUCUCABSNAD-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase BTK 8973 Activities
Associated Targets(non-human)
Tyrosine-protein kinase BTK 130 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: 536.66 | Molecular Weight (Monoisotopic): 536.1994 | AlogP: 6.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.78 | CX Basic pKa: 6.41 | CX LogP: 5.54 | CX LogD: 5.50 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -1.65 |
References
| 1. Young WB, Barbosa J, Blomgren P, Bremer MC, Crawford JJ, Dambach D, Gallion S, Hymowitz SG, Kropf JE, Lee SH, Liu L, Lubach JW, Macaluso J, Maciejewski P, Maurer B, Mitchell SA, Ortwine DF, Di Paolo J, Reif K, Scheerens H, Schmitt A, Sowell CG, Wang X, Wong H, Xiong JM, Xu J, Zhao Z, Currie KS.. (2015) Potent and selective Bruton's tyrosine kinase inhibitors: discovery of GDC-0834., 25 (6): [PMID:25701252] [10.1016/j.bmcl.2015.01.032] |
Source
Source(1):