ID: ALA374625
Chembl Id: CHEMBL374625
Cas Number: 919772-65-9
PubChem CID: 44422092
Max Phase: Preclinical
Molecular Formula: C20H29N5O4
Molecular Weight: 403.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
Standard InChI: InChI=1S/C20H29N5O4/c1-2-4-17-22-11-13(23-17)10-15(24-19(28)12-6-7-14(26)9-12)20(29)25-8-3-5-16(25)18(21)27/h11-12,15-16H,2-10H2,1H3,(H2,21,27)(H,22,23)(H,24,28)/t12-,15+,16+/m1/s1
Standard InChI Key: DZUMYPZALGFWNE-KCXAZCMYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 403.48 | Molecular Weight (Monoisotopic): 403.2220 | AlogP: 0.24 | #Rotatable Bonds: 8 |
| 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: 12.41 | CX Basic pKa: 6.94 | CX LogP: -0.51 | CX LogD: -0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.44 |
| 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(1):
