5-(4-((diethylamino)methyl)phenethyl)-4-oxo-N-(3-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

ID: ALA425445

Chembl Id: CHEMBL425445

PubChem CID: 44417963

Max Phase: Preclinical

Molecular Formula: C27H30F3N5O2

Molecular Weight: 513.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)Cc1ccc(CCN2CCn3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3C2=O)cc1

Standard InChI:  InChI=1S/C27H30F3N5O2/c1-3-33(4-2)18-20-10-8-19(9-11-20)12-13-34-14-15-35-24(26(34)37)17-23(32-35)25(36)31-22-7-5-6-21(16-22)27(28,29)30/h5-11,16-17H,3-4,12-15,18H2,1-2H3,(H,31,36)

Standard InChI Key:  HWMTVEWDXBCRIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA425445

   5-(4-((diethylamino)methyl)phenethyl)-4-oxo-N-(3-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

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: 513.56

Molecular Weight (Monoisotopic): 513.2352

AlogP: 4.69

#Rotatable Bonds: 9

Polar Surface Area: 70.47

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.90

CX Basic pKa: 9.42

CX LogP: 4.47

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -1.85

References

1. Meyers KM, Méndez-Andino J, Colson AO, Hu XE, Wos JA, Mitchell MC, Hodge K, Howard J, Paris JL, Dowty ME, Obringer CM, Reizes O..  (2007)  Novel pyrazolopiperazinone- and pyrrolopiperazinone-based MCH-R1 antagonists.,  17  (3): [PMID:17174091] [10.1016/j.bmcl.2006.10.096]

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