6-((1S,3R)-3-(4-(4-fluorophenyl)-1H-imidazol-2-yl)-1-(1-methyl-1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)nicotinicacid

ID: ALA3323086

Chembl Id: CHEMBL3323086

PubChem CID: 118710536

Max Phase: Preclinical

Molecular Formula: C30H24FN7O2

Molecular Weight: 533.57

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1cc([C@@]2(c3ccc(C(=O)O)cn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1

Standard InChI:  InChI=1S/C30H24FN7O2/c1-38-16-19(14-34-38)30(26-11-8-18(13-32-26)29(39)40)27-22(21-4-2-3-5-23(21)35-27)12-24(37-30)28-33-15-25(36-28)17-6-9-20(31)10-7-17/h2-11,13-16,24,35,37H,12H2,1H3,(H,33,36)(H,39,40)/t24-,30+/m1/s1

Standard InChI Key:  USKMQJPSLXOQLF-HLADLETHSA-N

Alternative Forms

  1. Parent:

    ALA3323086

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Associated Targets(Human)

SSTR3 Tclin Somatostatin receptor 3 (1562 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sstr3 Somatostatin receptor 3 (102 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

Calculated Properties

Molecular Weight: 533.57Molecular Weight (Monoisotopic): 533.1976AlogP: 4.70#Rotatable Bonds: 5
Polar Surface Area: 124.51Molecular Species: ACIDHBA: 6HBD: 4
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.85CX Basic pKa: 5.20CX LogP: 2.80CX LogD: 1.11
Aromatic Rings: 6Heavy Atoms: 40QED Weighted: 0.25Np Likeness Score: -0.75

References

1. He S, Lai Z, Ye Z, Dobbelaar PH, Shah SK, Truong Q, Du W, Guo L, Liu J, Jian T, Qi H, Bakshi RK, Hong Q, Dellureficio J, Reibarkh M, Samuel K, Reddy VB, Mitelman S, Tong SX, Chicchi GG, Tsao KL, Trusca D, Wu M, Shao Q, Trujillo ME, Fernandez G, Nelson D, Bunting P, Kerr J, Fitzgerald P, Morissette P, Volksdorf S, Eiermann GJ, Li C, Zhang B, Howard AD, Zhou YP, Nargund RP, Hagmann WK..  (2014)  Investigation of Cardiovascular Effects of Tetrahydro-β-carboline sstr3 antagonists.,  (7): [PMID:25050159] [10.1021/ml500028c]
2. Shah SK, He S, Guo L, Truong Q, Qi H, Du W, Lai Z, Liu J, Jian T, Hong Q, Dobbelaar P, Ye Z, Sherer E, Feng Z, Yu Y, Wong F, Samuel K, Madiera M, Karanam BV, Reddy VB, Mitelman S, Tong SX, Chicchi GG, Tsao KL, Trusca D, Feng Y, Wu M, Shao Q, Trujillo ME, Eiermann GJ, Li C, Pachanski M, Fernandez G, Nelson D, Bunting P, Morissette P, Volksdorf S, Kerr J, Zhang BB, Howard AD, Zhou YP, Pasternak A, Nargund RP, Hagmann WK..  (2015)  Discovery of MK-1421, a Potent, Selective sstr3 Antagonist, as a Development Candidate for Type 2 Diabetes.,  (5): [PMID:26005524] [10.1021/ml500514w]

Source