ID: ALA376403
Chembl Id: CHEMBL376403
PubChem CID: 5311379
Max Phase: Preclinical
Molecular Formula: C41H74N12O11
Molecular Weight: 911.12
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
Standard InChI: InChI=1S/C41H74N12O11/c1-22(2)17-27(48-32(54)21-47-38(61)31-13-10-16-53(31)39(62)25(43)11-9-15-46-41(44)45)34(57)50-29(19-24(5)6)36(59)52-30(20-33(55)56)37(60)51-28(18-23(3)4)35(58)49-26(40(63)64)12-7-8-14-42/h22-31H,7-21,42-43H2,1-6H3,(H,47,61)(H,48,54)(H,49,58)(H,50,57)(H,51,60)(H,52,59)(H,55,56)(H,63,64)(H4,44,45,46)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
Standard InChI Key: ZMHOWEUHDSPZTF-XIJWKTHWSA-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: 911.12 | Molecular Weight (Monoisotopic): 910.5600 | AlogP: -2.07 | #Rotatable Bonds: 30 |
| Polar Surface Area: 383.45 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 11.56 | CX LogP: -6.51 | CX LogD: -6.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 64 | QED Weighted: 0.02 | Np Likeness Score: 0.08 |
| 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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