2-(5-(3-ethoxypyridin-2-yloxy)pyridin-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrimidine-5-carboxamide

ID: ALA5178371

Chembl Id: CHEMBL5178371

PubChem CID: 134262726

Max Phase: Preclinical

Molecular Formula: C21H23N5O4

Molecular Weight: 409.45

Names and Identifiers

Canonical SMILES:  CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC(C)(C)CO)cn2)c1

Standard InChI:  InChI=1S/C21H23N5O4/c1-4-29-17-6-5-7-23-20(17)30-16-8-14(9-22-12-16)18-24-10-15(11-25-18)19(28)26-21(2,3)13-27/h5-12,27H,4,13H2,1-3H3,(H,26,28)

Standard InChI Key:  XQHIDECQDHTFCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178371

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 409.45

Molecular Weight (Monoisotopic): 409.1750

AlogP: 2.63

#Rotatable Bonds: 8

Polar Surface Area: 119.35

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.27

CX Basic pKa: 4.21

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.38

References

1. Futatsugi K, Cabral S, Kung DW, Huard K, Lee E, Boehm M, Bauman J, Clark RW, Coffey SB, Crowley C, Dechert-Schmitt AM, Dowling MS, Dullea R, Gosset JR, Kalgutkar AS, Kou K, Li Q, Lian Y, Loria PM, Londregan AT, Niosi M, Orozco C, Pettersen JC, Pfefferkorn JA, Polivkova J, Ross TT, Sharma R, Stock IA, Tesz G, Wisniewska H, Goodwin B, Price DA..  (2022)  Discovery of Ervogastat (PF-06865571): A Potent and Selective Inhibitor of Diacylglycerol Acyltransferase 2 for the Treatment of Non-alcoholic Steatohepatitis.,  65  (22.0): [PMID:36322383] [10.1021/acs.jmedchem.2c01200]

Source

Source(1):

• Scientific Literature