ID: ALA4549613
Chembl Id: CHEMBL4549613
PubChem CID: 71116078
Max Phase: Preclinical
Molecular Formula: C22H28N4O2
Molecular Weight: 380.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(C)CN1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O
Standard InChI: InChI=1S/C22H28N4O2/c1-21(2,3)13-26-14-22(28-20(26)27)8-4-5-17(10-22)12-25-15-24-18-7-6-16(11-23)9-19(18)25/h6-7,9,15,17H,4-5,8,10,12-14H2,1-3H3/t17-,22-/m0/s1
Standard InChI Key: SWQFFJVGEHZGRF-JTSKRJEESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 380.49 | Molecular Weight (Monoisotopic): 380.2212 | AlogP: 4.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.17 | CX LogP: 4.00 | CX LogD: 3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -0.79 |
| 1. Brooks CA, Barton LS, Behm DJ, Eidam HS, Fox RM, Hammond M, Hoang TH, Holt DA, Hilfiker MA, Lawhorn BG, Patterson JR, Stoy P, Roethke TJ, Ye G, Zhao S, Thorneloe KS, Goodman KB, Cheung M.. (2019) Discovery of GSK2798745: A Clinical Candidate for Inhibition of Transient Receptor Potential Vanilloid 4 (TRPV4)., 10 (8): [PMID:31413810] [10.1021/acsmedchemlett.9b00274] |
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