| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA365775
Max Phase: Preclinical
Molecular Formula: C23H31N9O5
Molecular Weight: 513.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cncc1C[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,(H2,25,34)(H,26,28)(H,29,35)/t15-,16-,17-,18-/m0/s1
Standard InChI Key: WKQRLJGRLFCLNV-XSLAGTTESA-N
Associated Targets(non-human)
Trhr Thyrotropin-releasing hormone receptor (28 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: 513.56 | Molecular Weight (Monoisotopic): 513.2448 | AlogP: -2.27 | #Rotatable Bonds: 9 |
| Polar Surface Area: 202.40 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.00 | CX Basic pKa: 6.75 | CX LogP: -3.84 | CX LogD: -3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -0.33 |
References
| 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] |
Source
Source(1):