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MK-5108
ID: ALA3182444
Max Phase: Phase
Molecular Formula: C22H21ClFN3O3S
Molecular Weight: 461.95
Molecule Type: Small molecule
Associated Items:
ID: ALA3182444
Max Phase: Phase
Molecular Formula: C22H21ClFN3O3S
Molecular Weight: 461.95
Molecule Type: Small molecule
Associated Items:
Synonyms (4): Mk-5108 | MK 5108 | MK5108 | VX-689
Synonyms from Alternative Forms(4):
Canonical SMILES: O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1
Standard InChI: InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)
Standard InChI Key: LCVIRAZGMYMNNT-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: Yes | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 461.95 | Molecular Weight (Monoisotopic): 461.0976 | AlogP: 5.71 | #Rotatable Bonds: 7 |
Polar Surface Area: 84.34 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 4.29 | CX Basic pKa: 2.79 | CX LogP: 5.54 | CX LogD: 2.77 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.97 |
1. PubChem BioAssay data set, |
2. Unpublished dataset, |
3. Klaeger S, Heinzlmeir S and Wilhelm M et al. (2017) The target landscape of clinical kinase drugs., 358 (6367): [PMID:29191878] [10.1126/science.aan4368] |
Source(3):