| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA224730
Max Phase: Preclinical
Molecular Formula: C23H32N9O5+
Molecular Weight: 514.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1c[nH]cc1C[C@H](N)C(=O)N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(N)=O
Standard InChI: InChI=1S/C23H31N9O5/c1-30-12-27-10-14(30)8-15(24)22(36)32-18(4-5-19(32)33)21(35)29-16(7-13-9-26-11-28-13)23(37)31-6-2-3-17(31)20(25)34/h9-12,15-18H,2-8,24H2,1H3,(H4,25,26,28,29,34,35)/p+1/t15-,16-,17-,18-/m0/s1
Standard InChI Key: BLZYVFWTYKBEOQ-XSLAGTTESA-O
Associated Targets(Human)
TRHR Tclin Thyrotropin-releasing hormone receptor (318 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 514.57 | Molecular Weight (Monoisotopic): 514.2521 | AlogP: -2.85 | #Rotatable Bonds: 9 |
| Polar Surface Area: 204.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.16 | CX Basic pKa: 6.53 | CX LogP: -7.74 | CX LogD: -7.80 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -0.07 |
References
| 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
Source(1):