((3R)-1-(8-(1-(4-Chloro-1H-pyrazol-1-yl)ethyl)-9H-purin-2-yl)piperidin-3-yl)(pyrrolidin-1-yl)methanone

ID: ALA4280459

Chembl Id: CHEMBL4280459

PubChem CID: 145980134

Max Phase: Preclinical

Molecular Formula: C20H25ClN8O

Molecular Weight: 428.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(c1nc2cnc(N3CCC[C@@H](C(=O)N4CCCC4)C3)nc2[nH]1)n1cc(Cl)cn1

Standard InChI:  InChI=1S/C20H25ClN8O/c1-13(29-12-15(21)9-23-29)17-24-16-10-22-20(26-18(16)25-17)28-8-4-5-14(11-28)19(30)27-6-2-3-7-27/h9-10,12-14H,2-8,11H2,1H3,(H,22,24,25,26)/t13?,14-/m1/s1

Standard InChI Key:  VKZMFONLOPNWIE-ARLHGKGLSA-N

Alternative Forms

1. Parent:

   

   ALA4280459

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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: 428.93

Molecular Weight (Monoisotopic): 428.1840

AlogP: 2.65

#Rotatable Bonds: 4

Polar Surface Area: 95.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.13

CX Basic pKa: 3.59

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -1.76

References

1. Futatsugi K, Huard K, Kung DW, Pettersen JC, Flynn DA, Gosset JR, Aspnes GE, Barnes RJ, Cabral S, Dowling MS, Fernando DP, Goosen TC, Gorczyca WP, Hepworth D, Herr M, Lavergne S, Li Q, Niosi M, Orr STM, Pardo ID, Perez SM, Purkal J, Schmahai TJ, Shirai N, Shoieb AM, Zhou J, Goodwin B..  (2017)  Small structural changes of the imidazopyridine diacylglycerol acyltransferase 2 (DGAT2) inhibitors produce an improved safety profile.,  8  (4): [PMID:30108796] [10.1039/C6MD00564K]

2. Futatsugi K, Huard K, Kung DW, Pettersen JC, Flynn DA, Gosset JR, Aspnes GE, Barnes RJ, Cabral S, Dowling MS, Fernando DP, Goosen TC, Gorczyca WP, Hepworth D, Herr M, Lavergne S, Li Q, Niosi M, Orr STM, Pardo ID, Perez SM, Purkal J, Schmahai TJ, Shirai N, Shoieb AM, Zhou J, Goodwin B..  (2017)  Small structural changes of the imidazopyridine diacylglycerol acyltransferase 2 (DGAT2) inhibitors produce an improved safety profile.,  8  (4): [PMID:30108796] [10.1039/C6MD00564K]

Source

Source(1):

• Scientific Literature