(S)-4-(1-(2-(4-Methoxybenzyl)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamido)ethyl)benzoic Acid

ID: ALA5205440

Chembl Id: CHEMBL5205440

PubChem CID: 138671692

Max Phase: Preclinical

Molecular Formula: C25H25NO5S

Molecular Weight: 451.54

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1

Standard InChI:  InChI=1S/C25H25NO5S/c1-15(17-5-7-18(8-6-17)25(28)29)26-24(27)23-20-11-12-31-14-22(20)32-21(23)13-16-3-9-19(30-2)10-4-16/h3-10,15H,11-14H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1

Standard InChI Key:  WHIVEJRXLVQUCK-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA5205440

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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: 451.54

Molecular Weight (Monoisotopic): 451.1453

AlogP: 4.61

#Rotatable Bonds: 7

Polar Surface Area: 84.86

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 4.74

CX LogD: 1.62

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.81

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