(S)-4-(1-(2-(4-Fluorophenethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamido)ethyl)benzoic Acid

ID: ALA5179032

Chembl Id: CHEMBL5179032

PubChem CID: 138671622

Max Phase: Preclinical

Molecular Formula: C26H26FNO3S

Molecular Weight: 451.56

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCCC2)c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C26H26FNO3S/c1-16(18-9-11-19(12-10-18)26(30)31)28-25(29)24-21-4-2-3-5-22(21)32-23(24)15-8-17-6-13-20(27)14-7-17/h6-7,9-14,16H,2-5,8,15H2,1H3,(H,28,29)(H,30,31)/t16-/m0/s1

Standard InChI Key:  RQVAVUQBBODXPI-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA5179032

   ---

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: 451.56

Molecular Weight (Monoisotopic): 451.1617

AlogP: 5.74

#Rotatable Bonds: 7

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 7.02

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.18

References

1. Wang W, He J, Yang J, Zhang C, Cheng Z, Zhang Y, Zhang Q, Wang P, Tang S, Wang X, Liu M, Lu W, Zhang HK..  (2022)  Scaffold Hopping Strategy to Identify Prostanoid EP4 Receptor Antagonists for Cancer Immunotherapy.,  65  (11.0): [PMID:35640059] [10.1021/acs.jmedchem.2c00448]

Source

Source(1):

• Scientific Literature