(S)-N-(6-((dimethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-4-(pyridin-2-yl)benzamide

ID: ALA267320

Chembl Id: CHEMBL267320

PubChem CID: 16659197

Max Phase: Preclinical

Molecular Formula: C26H29N3O

Molecular Weight: 399.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccccn3)cc1)C2

Standard InChI:  InChI=1S/C26H29N3O/c1-28(2)18-19-7-8-23-17-24(14-13-22(23)16-19)29(3)26(30)21-11-9-20(10-12-21)25-6-4-5-15-27-25/h4-12,15-16,24H,13-14,17-18H2,1-3H3/t24-/m0/s1

Standard InChI Key:  NMZKSRUUENLYFV-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA267320

   (S)-N-(6-((dimethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-4-(pyridin-2-yl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 399.54

Molecular Weight (Monoisotopic): 399.2311

AlogP: 4.44

#Rotatable Bonds: 5

Polar Surface Area: 36.44

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.82

CX LogP: 4.59

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.15

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

Source(1):

• Scientific Literature