ID: ALA3640727
Chembl Id: CHEMBL3640727
PubChem CID: 57946306
Max Phase: Preclinical
Molecular Formula: C28H37F2N5O2
Molecular Weight: 513.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)N2CCC3(CC2)CCN(C2CC2)CC3)CC1
Standard InChI: InChI=1S/C28H37F2N5O2/c29-28(30,18-21-4-2-1-3-5-21)19-23(24(36)33-27(20-31)8-9-27)32-25(37)35-16-12-26(13-17-35)10-14-34(15-11-26)22-6-7-22/h1-5,22-23H,6-19H2,(H,32,37)(H,33,36)/t23-/m0/s1
Standard InChI Key: XERMNVUWYPYRPN-QHCPKHFHSA-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: 513.63 | Molecular Weight (Monoisotopic): 513.2915 | AlogP: 3.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.47 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 9.43 | CX LogP: 2.54 | CX LogD: 0.52 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.55 | Np Likeness Score: -0.86 |
| 1. (2013) Spirocyclic nitriles as protease inhibitors, |
Source(1):
