ID: ALA1083860

Max Phase: Preclinical

Molecular Formula: C37H48N4O4S

Molecular Weight: 644.88

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(C(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1

Standard InChI:  InChI=1S/C37H48N4O4S/c1-27-11-12-30-26-33(46-32(30)24-27)34(42)39-37(15-5-6-16-37)36(44)38-31(25-28-8-3-2-4-9-28)10-7-17-40-18-13-29(14-19-40)35(43)41-20-22-45-23-21-41/h2-4,8-9,11-12,24,26,29,31H,5-7,10,13-23,25H2,1H3,(H,38,44)(H,39,42)/t31-/m0/s1

Standard InChI Key:  LQXKLTBVOPEDDX-HKBQPEDESA-N

Associated Targets(Human)

Neurokinin 2 receptor 3341 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Neurokinin 2 receptor 349 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cavia porcellus 23802 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: 644.88Molecular Weight (Monoisotopic): 644.3396AlogP: 5.33#Rotatable Bonds: 11
Polar Surface Area: 90.98Molecular Species: BASEHBA: 6HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.15CX LogP: 5.21CX LogD: 3.46
Aromatic Rings: 3Heavy Atoms: 46QED Weighted: 0.29Np Likeness Score: -1.29

References

1. Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA..  (2010)  Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor.,  53  (10): [PMID:20408549] [10.1021/jm100176s]

Source