ID: ALA389858
Chembl Id: CHEMBL389858
PubChem CID: 44422098
Max Phase: Preclinical
Molecular Formula: C21H31N5O4
Molecular Weight: 417.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
Standard InChI: InChI=1S/C21H31N5O4/c1-21(2,3)20-23-11-13(24-20)10-15(25-18(29)12-6-7-14(27)9-12)19(30)26-8-4-5-16(26)17(22)28/h11-12,15-16H,4-10H2,1-3H3,(H2,22,28)(H,23,24)(H,25,29)/t12-,15+,16+/m1/s1
Standard InChI Key: KTHCCJBWKFJHQW-KCXAZCMYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 417.51 | Molecular Weight (Monoisotopic): 417.2376 | AlogP: 0.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 138.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.42 | CX Basic pKa: 6.72 | CX LogP: 0.15 | CX LogD: 0.07 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -0.26 |
| 1. Kaur N, Monga V, Lu X, Gershengorn MC, Jain R.. (2007) Modifications of the pyroglutamic acid and histidine residues in thyrotropin-releasing hormone (TRH) yield analogs with selectivity for TRH receptor type 2 over type 1., 15 (1): [PMID:17035026] [10.1016/j.bmc.2006.09.045] |
Source(1):
