ID: ALA382714
Chembl Id: CHEMBL382714
PubChem CID: 11625898
Max Phase: Preclinical
Molecular Formula: C20H30N6O4
Molecular Weight: 418.50
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
Standard InChI: InChI=1S/C20H30N6O4/c1-20(2,3)19-22-10-11(23-19)9-13(25-17(29)12-6-7-15(27)24-12)18(30)26-8-4-5-14(26)16(21)28/h10,12-14H,4-9H2,1-3H3,(H2,21,28)(H,22,23)(H,24,27)(H,25,29)/t12-,13-,14-/m0/s1
Standard InChI Key: QHZBXEVAWYKZHF-IHRRRGAJSA-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: Protein | 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: 418.50 | Molecular Weight (Monoisotopic): 418.2329 | AlogP: -0.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 150.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.04 | CX Basic pKa: 6.72 | CX LogP: -1.01 | CX LogD: -1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.44 |
| 1. Kaur N, Lu X, Gershengorn MC, Jain R.. (2005) Thyrotropin-releasing hormone (TRH) analogues that exhibit selectivity to TRH receptor subtype 2., 48 (19): [PMID:16162016] [10.1021/jm0505462] |
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