ID: ALA382080
Chembl Id: CHEMBL382080
PubChem CID: 11539544
Max Phase: Preclinical
Molecular Formula: C22H32N6O4
Molecular Weight: 444.54
Molecule Type: Protein
Associated Items:
Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCC(=O)N1
Standard InChI: InChI=1S/C22H32N6O4/c23-19(30)17-7-4-10-28(17)22(32)16(27-21(31)15-8-9-18(29)26-15)11-14-12-24-20(25-14)13-5-2-1-3-6-13/h12-13,15-17H,1-11H2,(H2,23,30)(H,24,25)(H,26,29)(H,27,31)/t15-,16-,17-/m0/s1
Standard InChI Key: BHFTUARIRMBSAP-ULQDDVLXSA-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: 444.54 | Molecular Weight (Monoisotopic): 444.2485 | AlogP: 0.24 | #Rotatable Bonds: 7 |
| 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: 11.10 | CX Basic pKa: 6.78 | CX LogP: -0.69 | CX LogD: -0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -0.51 |
| 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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