2-(4,7-dichloro-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)benzo[b]thiophen-2-yl)acetic acid

ID: ALA4785875

Chembl Id: CHEMBL4785875

PubChem CID: 162668091

Max Phase: Preclinical

Molecular Formula: C18H12Cl2F3NO3S

Molecular Weight: 450.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(C(F)(F)F)ccc1COc1cc(Cl)c2cc(CC(=O)O)sc2c1Cl

Standard InChI:  InChI=1S/C18H12Cl2F3NO3S/c1-8-9(2-3-14(24-8)18(21,22)23)7-27-13-6-12(19)11-4-10(5-15(25)26)28-17(11)16(13)20/h2-4,6H,5,7H2,1H3,(H,25,26)

Standard InChI Key:  RWBDAOBCFDZDSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4785875

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.26

Molecular Weight (Monoisotopic): 448.9867

AlogP: 6.14

#Rotatable Bonds: 5

Polar Surface Area: 59.42

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.13

CX Basic pKa: 1.84

CX LogP: 5.57

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.17

References

1. Iyer, Malliga R., Wood, Casey M., Kunos, George.  (2020)  Recent progress in the discovery of ghrelin O-acyltransferase (GOAT) inhibitors,  11  (10): [PMID:33479618] [10.1039/d0md00210k]

Source

Source(1):

• Scientific Literature