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(S)-N-(6-(((2-(dimethylamino)-2-oxoethyl)(methyl)amino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)-4'-fluoro-N-methylbiphenyl-4-carboxamide

ID: ALA214432

PubChem CID: 44417904

Max Phase: Preclinical

Molecular Formula: C30H34FN3O2

Molecular Weight: 487.62

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(CC(=O)N(C)C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2

Standard InChI:  InChI=1S/C30H34FN3O2/c1-32(2)29(35)20-33(3)19-21-5-6-26-18-28(16-13-25(26)17-21)34(4)30(36)24-9-7-22(8-10-24)23-11-14-27(31)15-12-23/h5-12,14-15,17,28H,13,16,18-20H2,1-4H3/t28-/m0/s1

Standard InChI Key:  JWTBNTCDSNQIDW-NDEPHWFRSA-N

Molfile:  

     RDKit          2D

 36 39  0  0  1  0  0  0  0  0999 V2000
    2.1000   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -1.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5125   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417   -0.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -0.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8000   -0.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -4.4083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6583   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9375    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  9  1  0
  4  2  1  1
  5  7  1  0
  6  5  2  0
  7  4  1  0
  8  1  1  0
  9 12  1  0
 10  3  1  0
 11  1  2  0
 12 27  1  0
 13 23  1  0
 14  6  1  0
 15 13  1  0
 16  3  2  0
 17  4  1  0
 18 29  1  0
 19 17  1  0
 20  5  1  0
 21  8  2  0
 22  8  1  0
 23 22  2  0
 24 21  1  0
 25 15  1  0
 26 15  2  0
 27 18  1  0
 28 31  1  0
 29 20  2  0
 30 26  1  0
 31 25  2  0
 32 28  1  0
 33  2  1  0
 34 10  1  0
 35 10  1  0
 36 12  1  0
 13 24  2  0
 19  6  1  0
 14 18  2  0
 28 30  2  0
M  END

Associated Targets(Human)

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCHR1 Tchem Melanin-concentrating hormone receptor 1 (5587 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

Calculated Properties

Molecular Weight: 487.62Molecular Weight (Monoisotopic): 487.2635AlogP: 4.64#Rotatable Bonds: 7
Polar Surface Area: 43.86Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.20CX LogP: 4.68CX LogD: 4.47
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.49Np Likeness Score: -1.23

References

1. Meyers KM, Kim N, Méndez-Andino JL, Hu XE, Mumin RN, Klopfenstein SR, Wos JA, Mitchell MC, Paris JL, Ackley DC, Holbert JK, Mittelstadt SW, Reizes O..  (2007)  Aminomethyl tetrahydronaphthalene biphenyl carboxamide MCH-R1 antagonists--Increasing selectivity over hERG.,  17  (3): [PMID:17107791] [10.1016/j.bmcl.2006.10.053]
2. Helal MA, Chittiboyina AG, Avery MA..  (2019)  Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening.,  29  (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741]

Source