ID: ALA375196
Chembl Id: CHEMBL375196
PubChem CID: 44422105
Max Phase: Preclinical
Molecular Formula: C23H33N5O4
Molecular Weight: 443.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCC(=O)C1
Standard InChI: InChI=1S/C23H33N5O4/c24-20(30)19-7-4-10-28(19)23(32)18(27-22(31)15-8-9-17(29)11-15)12-16-13-25-21(26-16)14-5-2-1-3-6-14/h13-15,18-19H,1-12H2,(H2,24,30)(H,25,26)(H,27,31)/t15-,18+,19+/m1/s1
Standard InChI Key: WDSXKLORUSKPMN-MNEFBYGVSA-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: 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 |
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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: 443.55 | Molecular Weight (Monoisotopic): 443.2533 | AlogP: 1.33 | #Rotatable Bonds: 7 |
| 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: 12.43 | CX Basic pKa: 6.78 | CX LogP: 0.46 | CX LogD: 0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -0.34 |
| 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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