ID: ALA227042

Max Phase: Preclinical

Molecular Formula: C38H68N12O11

Molecular Weight: 869.03

Molecule Type: Protein

Associated Items:

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)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/C38H68N12O11/c1-20(2)16-25(33(56)49-27(18-30(52)53)34(57)48-26(17-21(3)4)32(55)46-24(37(60)61)11-6-7-13-39)47-31(54)22(5)45-29(51)19-44-35(58)28-12-9-15-50(28)36(59)23(40)10-8-14-43-38(41)42/h20-28H,6-19,39-40H2,1-5H3,(H,44,58)(H,45,51)(H,46,55)(H,47,54)(H,48,57)(H,49,56)(H,52,53)(H,60,61)(H4,41,42,43)/t22-,23-,24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  HCWCFZLLEAVSIY-RMIXPHLWSA-N

Associated Targets(non-human)

Hypothalamus (44 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 869.03Molecular Weight (Monoisotopic): 868.5131AlogP: -3.09#Rotatable Bonds: 28
Polar Surface Area: 383.45Molecular Species: ZWITTERIONHBA: 12HBD: 13
#RO5 Violations: 3HBA (Lipinski): 23HBD (Lipinski): 16#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.72CX Basic pKa: 11.52CX LogP: -7.76CX LogD: -8.23
Aromatic Rings: 0Heavy Atoms: 61QED Weighted: 0.02Np Likeness Score: 0.03

References

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