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ID: ALA4749141
Max Phase: Preclinical
Molecular Formula: C19H21N5OS
Molecular Weight: 367.48
Molecule Type: Unknown
Associated Items:
ID: ALA4749141
Max Phase: Preclinical
Molecular Formula: C19H21N5OS
Molecular Weight: 367.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccncc1
Standard InChI: InChI=1S/C19H21N5OS/c20-18-16(25-12-13-1-5-21-6-2-13)9-15(10-23-18)17-11-24-19(26-17)14-3-7-22-8-4-14/h1-2,5-6,9-11,14,22H,3-4,7-8,12H2,(H2,20,23)
Standard InChI Key: HSEGDFMLRPWOHH-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 367.48 | Molecular Weight (Monoisotopic): 367.1467 | AlogP: 3.23 | #Rotatable Bonds: 5 |
Polar Surface Area: 85.95 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 9.87 | CX LogP: 1.40 | CX LogD: -1.01 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.52 |
1. May-Dracka TL,Arduini R,Bertolotti-Ciarlet A,Bhisetti G,Brickelmaier M,Cahir-McFarland E,Enyedy I,Fontenot JD,Hesson T,Little K,Lyssikatos J,Marcotte D,McKee T,Murugan P,Patterson T,Peng H,Rushe M,Silvian L,Spilker K,Wu P,Xin Z,Burkly LC. (2018) Investigating small molecules to inhibit germinal center kinase-like kinase (GLK/MAP4K3) upstream of PKCθ phosphorylation: Potential therapy to modulate T cell dependent immunity., 28 (10): [PMID:29636220] [10.1016/j.bmcl.2018.03.032] |
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