ID: ALA197149
Chembl Id: CHEMBL197149
PubChem CID: 11632789
Max Phase: Preclinical
Molecular Formula: C19H28N6O4
Molecular Weight: 404.47
Molecule Type: Protein
Associated Items:
Canonical SMILES: CCCc1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
Standard InChI: InChI=1S/C19H28N6O4/c1-2-4-15-21-10-11(22-15)9-13(24-18(28)12-6-7-16(26)23-12)19(29)25-8-3-5-14(25)17(20)27/h10,12-14H,2-9H2,1H3,(H2,20,27)(H,21,22)(H,23,26)(H,24,28)/t12-,13-,14-/m0/s1
Standard InChI Key: VCHKQAATQKNCAO-IHRRRGAJSA-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 |
|---|
| Molecular Weight: 404.47 | Molecular Weight (Monoisotopic): 404.2172 | AlogP: -0.86 | #Rotatable Bonds: 8 |
| 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: 11.17 | CX Basic pKa: 6.94 | CX LogP: -1.66 | CX LogD: -1.79 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -0.63 |
| 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] |
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