ID: ALA3640714
Chembl Id: CHEMBL3640714
PubChem CID: 24996667
Max Phase: Preclinical
Molecular Formula: C22H33F2N5O2
Molecular Weight: 437.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(C1CC1)CC2)C(=O)NC1(C#N)CC1
Standard InChI: InChI=1S/C22H33F2N5O2/c1-20(23,24)14-17(18(30)27-22(15-25)4-5-22)26-19(31)29-12-8-21(9-13-29)6-10-28(11-7-21)16-2-3-16/h16-17H,2-14H2,1H3,(H,26,31)(H,27,30)/t17-/m0/s1
Standard InChI Key: ZJMNNURDJNZLHH-KRWDZBQOSA-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: 437.54 | Molecular Weight (Monoisotopic): 437.2602 | AlogP: 2.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.47 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.56 | CX Basic pKa: 9.43 | CX LogP: 0.77 | CX LogD: -1.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -0.99 |
| 1. (2013) Spirocyclic nitriles as protease inhibitors, |
Source(1):
