ID: ALA227095
Chembl Id: CHEMBL227095
PubChem CID: 44425001
Max Phase: Preclinical
Molecular Formula: C24H43N5O8
Molecular Weight: 529.64
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)O
Standard InChI: InChI=1S/C24H43N5O8/c1-12(2)7-15(26-19(30)11-25)21(33)27-16(8-13(3)4)22(34)28-17(10-20(31)32)23(35)29-18(24(36)37)9-14(5)6/h12-18H,7-11,25H2,1-6H3,(H,26,30)(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)/t15-,16-,17-,18-/m0/s1
Standard InChI Key: HMBYRAABLUTLRD-XSLAGTTESA-N
| 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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 529.64 | Molecular Weight (Monoisotopic): 529.3112 | AlogP: -0.42 | #Rotatable Bonds: 17 |
| Polar Surface Area: 217.02 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 7.84 | CX LogP: -2.72 | CX LogD: -5.66 |
| Aromatic Rings: ┄ | Heavy Atoms: 37 | QED Weighted: 0.13 | Np Likeness Score: 0.15 |
| 1. Rego JL, Leprince J, Luu-The V, Pelletier G, Tonon MC, Vaudry H.. (2007) Structure-activity relationships of a series of analogs of the endozepine octadecaneuropeptide (ODN(11)(-)(18)) on neurosteroid biosynthesis by hypothalamic explants., 50 (13): [PMID:17550241] [10.1021/jm0610548] |
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