2-(2-(2-chlorophenoxy)acetamido)-4-(thiophen-3-yl)benzoic acid

ID: ALA4465106

Chembl Id: CHEMBL4465106

PubChem CID: 155530772

Max Phase: Preclinical

Molecular Formula: C19H14ClNO4S

Molecular Weight: 387.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1ccccc1Cl)Nc1cc(-c2ccsc2)ccc1C(=O)O

Standard InChI:  InChI=1S/C19H14ClNO4S/c20-15-3-1-2-4-17(15)25-10-18(22)21-16-9-12(13-7-8-26-11-13)5-6-14(16)19(23)24/h1-9,11H,10H2,(H,21,22)(H,23,24)

Standard InChI Key:  CRNAGDLASOAXHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4465106

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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: 387.84

Molecular Weight (Monoisotopic): 387.0332

AlogP: 4.78

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.53

CX Basic pKa: ┄

CX LogP: 5.07

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.94

References

1. Delalande C, Awale M, Rubin M, Probst D, Ozhathil LC, Gertsch J, Abriel H, Reymond JL..  (2019)  Optimizing TRPM4 inhibitors in the MHFP6 chemical space.,  166  [PMID:30708257] [10.1016/j.ejmech.2019.01.048]

Source

Source(1):

• Scientific Literature