ID: ALA128521

Max Phase: Preclinical

Molecular Formula: C36H60N8O9

Molecular Weight: 748.92

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)C[C@@H](CN(C)[C@@H](CC(C)C)C(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C

Standard InChI:  InChI=1S/C36H60N8O9/c1-20(2)13-24(18-44(7)28(32(38)49)14-21(3)4)40-29(46)17-39-36(53)31(22(5)6)43-34(51)26(15-23-11-9-8-10-12-23)41-35(52)27(19-45)42-33(50)25(37)16-30(47)48/h8-12,20-22,24-28,31,45H,13-19,37H2,1-7H3,(H2,38,49)(H,39,53)(H,40,46)(H,41,52)(H,42,50)(H,43,51)(H,47,48)/t24-,25-,26-,27-,28-,31-/m0/s1

Standard InChI Key:  SBNNIKQEVVMLRB-POOCDACNSA-N

Associated Targets(non-human)

Neurokinin 2 receptor 128 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 748.92Molecular Weight (Monoisotopic): 748.4483AlogP: -1.39#Rotatable Bonds: 24
Polar Surface Area: 275.38Molecular Species: ACIDHBA: 10HBD: 9
#RO5 Violations: 2HBA (Lipinski): 17HBD (Lipinski): 11#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.67CX Basic pKa: 8.23CX LogP: -3.43CX LogD: -3.60
Aromatic Rings: 1Heavy Atoms: 53QED Weighted: 0.06Np Likeness Score: -0.11

References

1. Harbeson SL, Shatzer SA, Le TB, Buck SH..  (1992)  A new class of high affinity ligands for the neurokinin A NK2 receptor: psi (CH2NR) reduced peptide bond analogues of neurokinin A4-10.,  35  (21): [PMID:1331450] [10.1021/jm00099a024]

Source