2,5-dichloro-4-((3-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)pyridin-2-yl)oxy)-N-(1H-tetrazol-5-yl)benzamide

ID: ALA5281159

Chembl Id: CHEMBL5281159

Max Phase: Preclinical

Molecular Formula: C25H20Cl2N8O3

Molecular Weight: 551.39

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnn[nH]1)c1cc(Cl)c(Oc2ncccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl

Standard InChI:  InChI=1S/C25H20Cl2N8O3/c26-17-13-21(18(27)12-16(17)22(36)29-25-30-32-33-31-25)38-23-15(4-3-9-28-23)24(37)35-11-10-34(14-7-8-14)19-5-1-2-6-20(19)35/h1-6,9,12-14H,7-8,10-11H2,(H2,29,30,31,32,33,36)

Standard InChI Key:  KVASBUNZQLUXCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281159

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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: 551.39

Molecular Weight (Monoisotopic): 550.1035

AlogP: 4.58

#Rotatable Bonds: 6

Polar Surface Area: 129.23

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.89

CX Basic pKa: 2.12

CX LogP: 4.06

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -1.94

References

1. Xu Y..  (2016)  Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases.,  59  (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

• Scientific Literature