5-((2S)-2-(4-((2-chloro-3-(4-(2-methoxyethoxy)-2-methylphenyl)benzo[b]thiophen-5-yl)methoxy)phenyl)pent-3-ynyl)-1H-tetrazole

ID: ALA4213597

Chembl Id: CHEMBL4213597

PubChem CID: 131986130

Max Phase: Preclinical

Molecular Formula: C31H29ClN4O3S

Molecular Weight: 573.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccc(OCCOC)cc4C)c3c2)cc1

Standard InChI:  InChI=1S/C31H29ClN4O3S/c1-4-5-23(18-29-33-35-36-34-29)22-7-9-24(10-8-22)39-19-21-6-13-28-27(17-21)30(31(32)40-28)26-12-11-25(16-20(26)2)38-15-14-37-3/h6-13,16-17,23H,14-15,18-19H2,1-3H3,(H,33,34,35,36)/t23-/m0/s1

Standard InChI Key:  HBZJNEIAOHUMMA-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA4213597

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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: 573.12

Molecular Weight (Monoisotopic): 572.1649

AlogP: 7.00

#Rotatable Bonds: 11

Polar Surface Area: 82.15

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.97

CX Basic pKa: ┄

CX LogP: 7.56

CX LogD: 6.01

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.98

References

1. Huang H, Winters MP, Meegalla SK, Arnoult E, Paul Lee S, Zhao S, Martin T, Rady B, Liu J, Towers M, Otieno M, Xu F, Lim HK, Silva J, Pocai A, Player MR..  (2018)  Discovery of novel benzo[b]thiophene tetrazoles as non-carboxylate GPR40 agonists.,  28  (3): [PMID:29258772] [10.1016/j.bmcl.2017.12.022]

Source

Source(1):

• Scientific Literature