ID: ALA227362
Chembl Id: CHEMBL227362
PubChem CID: 44424997
Max Phase: Preclinical
Molecular Formula: C35H62N10O10
Molecular Weight: 782.94
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)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
Standard InChI: InChI=1S/C35H62N10O10/c1-18(2)13-22(41-27(46)17-40-32(52)26-10-8-12-45(26)33(53)21(36)9-7-11-39-35(37)38)29(49)42-23(14-19(3)4)30(50)43-24(16-28(47)48)31(51)44-25(34(54)55)15-20(5)6/h18-26H,7-17,36H2,1-6H3,(H,40,52)(H,41,46)(H,42,49)(H,43,50)(H,44,51)(H,47,48)(H,54,55)(H4,37,38,39)/t21-,22-,23-,24-,25-,26-/m0/s1
Standard InChI Key: DUAJBNPEDLNINC-FRSCJGFNSA-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: 782.94 | Molecular Weight (Monoisotopic): 782.4650 | AlogP: -1.68 | #Rotatable Bonds: 24 |
| Polar Surface Area: 328.33 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 11.62 | CX LogP: -5.79 | CX LogD: -5.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 55 | QED Weighted: 0.03 | Np Likeness Score: -0.01 |
| 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] |
Source(1):
