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ID: ALA4793665
Max Phase: Preclinical
Molecular Formula: C21H25N5OS
Molecular Weight: 395.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccncc4)c3)s2)CC1
Standard InChI: InChI=1S/C21H25N5OS/c1-2-26-9-5-16(6-10-26)21-25-13-19(28-21)17-11-18(20(22)24-12-17)27-14-15-3-7-23-8-4-15/h3-4,7-8,11-13,16H,2,5-6,9-10,14H2,1H3,(H2,22,24)
Standard InChI Key: TXTGAMLGBOIHAX-UHFFFAOYSA-N
Associated Targets(Human)
Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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Hexokinase type IV 3191 Activities
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Mitogen-activated protein kinase kinase kinase kinase 1 947 Activities
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Mitogen-activated protein kinase kinase kinase kinase 3 674 Activities
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Molecule Features
| 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 |
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: 395.53 | Molecular Weight (Monoisotopic): 395.1780 | AlogP: 3.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.16 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.64 | CX LogP: 2.14 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -0.94 |
References
| 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] |
Source
Source(1):