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ID: ALA4569508
Max Phase: Preclinical
Molecular Formula: C26H26F3N5O2S
Molecular Weight: 529.59
Molecule Type: Unknown
Associated Items:
ID: ALA4569508
Max Phase: Preclinical
Molecular Formula: C26H26F3N5O2S
Molecular Weight: 529.59
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
Standard InChI: InChI=1S/C26H26F3N5O2S/c27-26(28,29)17-31-25(35)23-12-19(16-37-23)22-14-32-34-15-20(13-30-24(22)34)18-4-6-21(7-5-18)36-11-10-33-8-2-1-3-9-33/h4-7,12-16H,1-3,8-11,17H2,(H,31,35)
Standard InChI Key: QNABDSWBQJKBHK-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: 529.59 | Molecular Weight (Monoisotopic): 529.1759 | AlogP: 5.28 | #Rotatable Bonds: 8 |
Polar Surface Area: 71.76 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.90 | CX Basic pKa: 8.81 | CX LogP: 4.60 | CX LogD: 3.18 |
Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: -1.84 |
1. Sloman DL, Noucti N, Altman MD, Chen D, Mislak AC, Szewczak A, Hayashi M, Warren L, Dellovade T, Wu Z, Marcus J, Walker D, Su HP, Edavettal SC, Munshi S, Hutton M, Nuthall H, Stanton MG.. (2016) Optimization of microtubule affinity regulating kinase (MARK) inhibitors with improved physical properties., 26 (17): [PMID:27491711] [10.1016/j.bmcl.2016.02.003] |
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