(S)-2-(4-chloro-6-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yloxy)benzo[b]thiophen-3-yl)acetic acid

ID: ALA4764363

Chembl Id: CHEMBL4764363

PubChem CID: 139369879

Max Phase: Preclinical

Molecular Formula: C18H14ClNO3S

Molecular Weight: 359.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1csc2cc(O[C@H]3CCc4ncccc43)cc(Cl)c12

Standard InChI:  InChI=1S/C18H14ClNO3S/c19-13-7-11(8-16-18(13)10(9-24-16)6-17(21)22)23-15-4-3-14-12(15)2-1-5-20-14/h1-2,5,7-9,15H,3-4,6H2,(H,21,22)/t15-/m0/s1

Standard InChI Key:  SEQWWMWMLLFKLT-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4764363

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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: 359.83

Molecular Weight (Monoisotopic): 359.0383

AlogP: 4.64

#Rotatable Bonds: 4

Polar Surface Area: 59.42

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.23

CX Basic pKa: 5.28

CX LogP: 2.72

CX LogD: 0.93

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -0.56

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]

2.  (2019)  Ghrelin o-acyltransferase inhibitors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data