ID: ALA437735
Chembl Id: CHEMBL437735
PubChem CID: 44422091
Max Phase: Preclinical
Molecular Formula: C23H34N6O4
Molecular Weight: 458.56
Molecule Type: Protein
Associated Items:
Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCCC(=O)N1
Standard InChI: InChI=1S/C23H34N6O4/c24-20(31)18-9-5-11-29(18)23(33)17(28-22(32)16-8-4-10-19(30)27-16)12-15-13-25-21(26-15)14-6-2-1-3-7-14/h13-14,16-18H,1-12H2,(H2,24,31)(H,25,26)(H,27,30)(H,28,32)/t16-,17-,18-/m0/s1
Standard InChI Key: QMIJXNVCZSVRKE-BZSNNMDCSA-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: 458.56 | Molecular Weight (Monoisotopic): 458.2642 | AlogP: 0.63 | #Rotatable Bonds: 7 |
| 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: 11.16 | CX Basic pKa: 6.78 | CX LogP: -0.25 | CX LogD: -0.34 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -0.47 |
| 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] |
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