ID: ALA427425
Chembl Id: CHEMBL427425
PubChem CID: 44424996
Max Phase: Preclinical
Molecular Formula: C28H52N6O8
Molecular Weight: 600.76
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](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
Standard InChI: InChI=1S/C28H52N6O8/c1-15(2)11-18(30)24(37)32-20(12-16(3)4)26(39)34-22(14-23(35)36)27(40)33-21(13-17(5)6)25(38)31-19(28(41)42)9-7-8-10-29/h15-22H,7-14,29-30H2,1-6H3,(H,31,38)(H,32,37)(H,33,40)(H,34,39)(H,35,36)(H,41,42)/t18-,19-,20-,21-,22-/m0/s1
Standard InChI Key: RIIBVCSWTHLBMB-YFNVTMOMSA-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: 600.76 | Molecular Weight (Monoisotopic): 600.3847 | AlogP: 0.08 | #Rotatable Bonds: 21 |
| Polar Surface Area: 243.04 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 10.20 | CX LogP: -4.26 | CX LogD: -4.32 |
| Aromatic Rings: ┄ | Heavy Atoms: 42 | QED Weighted: 0.08 | Np Likeness Score: 0.43 |
| 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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