ID: ALA436986
Chembl Id: CHEMBL436986
PubChem CID: 16733169
Max Phase: Preclinical
Molecular Formula: C39H72N12O11
Molecular Weight: 885.08
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=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/C39H72N12O11/c1-20(2)15-26(47-30(52)19-45-32(55)23(7)46-33(56)24(41)11-10-14-44-39(42)43)34(57)49-28(17-22(5)6)36(59)51-29(18-31(53)54)37(60)50-27(16-21(3)4)35(58)48-25(38(61)62)12-8-9-13-40/h20-29H,8-19,40-41H2,1-7H3,(H,45,55)(H,46,56)(H,47,52)(H,48,58)(H,49,57)(H,50,60)(H,51,59)(H,53,54)(H,61,62)(H4,42,43,44)/t23-,24-,25-,26-,27-,28-,29-/m0/s1
Standard InChI Key: KQOKLCQFPKMKRW-BMGWUDNWSA-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: 885.08 | Molecular Weight (Monoisotopic): 884.5444 | AlogP: -2.55 | #Rotatable Bonds: 31 |
| Polar Surface Area: 392.24 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 14 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 17 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 11.54 | CX LogP: -6.78 | CX LogD: -7.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 62 | QED Weighted: 0.02 | Np Likeness Score: 0.23 |
| 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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