ID: ALA4463242
Chembl Id: CHEMBL4463242
PubChem CID: 86292938
Max Phase: Preclinical
Molecular Formula: C27H30N4O2
Molecular Weight: 442.56
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)c4ccccc4)CC32)nn1-c1ccccc1
Standard InChI: InChI=1S/C27H30N4O2/c1-18(2)13-22-14-20(29-31(22)21-11-7-4-8-12-21)15-28-26(32)25-23-16-30(17-24(23)25)27(33)19-9-5-3-6-10-19/h3-12,14,18,23-25H,13,15-17H2,1-2H3,(H,28,32)
Standard InChI Key: AJDSKTXYDMITDW-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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| Molecular Weight: 442.56 | Molecular Weight (Monoisotopic): 442.2369 | AlogP: 3.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.76 | CX Basic pKa: 1.49 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -0.94 |
| 1. Kim JH, Nam G.. (2016) Synthesis and evaluation of 6-pyrazoylamido-3N-substituted azabicyclo[3,1,0]hexane derivatives as T-type calcium channel inhibitors for treatment of neuropathic pain., 24 (21): [PMID:27591007] [10.1016/j.bmc.2016.06.006] |
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