(R)-(6-((Benzyloxy)methyl)-3,6-dihydropyridin-1(2H)-yl)(4-(4-nitrophenyl)-1H1,2,3-triazol-1-yl)methanone

ID: ALA4281906

Chembl Id: CHEMBL4281906

PubChem CID: 145982431

Max Phase: Preclinical

Molecular Formula: C22H21N5O4

Molecular Weight: 419.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc([N+](=O)[O-])cc2)nn1

Standard InChI:  InChI=1S/C22H21N5O4/c28-22(26-14-21(23-24-26)18-9-11-19(12-10-18)27(29)30)25-13-5-4-8-20(25)16-31-15-17-6-2-1-3-7-17/h1-4,6-12,14,20H,5,13,15-16H2/t20-/m1/s1

Standard InChI Key:  OIDVWUSONRQJHL-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA4281906

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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: 419.44

Molecular Weight (Monoisotopic): 419.1594

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 103.39

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.87

References

1. Deng H, van der Wel T, van den Berg RJBHN, van den Nieuwendijk AMCH, Janssen FJ, Baggelaar MP, Overkleeft HS, van der Stelt M..  (2017)  Chiral disubstituted piperidinyl ureas: a class of dual diacylglycerol lipase-α and ABHD6 inhibitors.,  8  (5): [PMID:30108813] [10.1039/C7MD00029D]

Source

Source(1):

• Scientific Literature