ID: ALA3321930
Chembl Id: CHEMBL3321930
PubChem CID: 118576102
Max Phase: Preclinical
Molecular Formula: C27H34F2N4O4
Molecular Weight: 516.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(F)c(F)c2)cc1OC
Standard InChI: InChI=1S/C27H34F2N4O4/c1-36-23-11-9-18(14-24(23)37-2)15-25(34)33-27(30)32-22(13-17-6-4-3-5-7-17)26(35)31-16-19-8-10-20(28)21(29)12-19/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
Standard InChI Key: NRKQPMZKNGHQHZ-JOCHJYFZSA-N
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| 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 |
| 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: 516.59 | Molecular Weight (Monoisotopic): 516.2548 | AlogP: 3.82 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 8.13 | CX LogP: 4.09 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.74 |
| 1. Grädler U, Czodrowski P, Tsaklakidis C, Klein M, Werkmann D, Lindemann S, Maskos K, Leuthner B.. (2014) Structure-based optimization of non-peptidic Cathepsin D inhibitors., 24 (17): [PMID:25086681] [10.1016/j.bmcl.2014.07.054] |
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