4-(4-(3,5-dichloro-4-ethoxyphenyl)thiazol-2-yl)benzoic acid

ID: ALA4539676

Chembl Id: CHEMBL4539676

PubChem CID: 155550105

Max Phase: Preclinical

Molecular Formula: C18H13Cl2NO3S

Molecular Weight: 394.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1c(Cl)cc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1Cl

Standard InChI:  InChI=1S/C18H13Cl2NO3S/c1-2-24-16-13(19)7-12(8-14(16)20)15-9-25-17(21-15)10-3-5-11(6-4-10)18(22)23/h3-9H,2H2,1H3,(H,22,23)

Standard InChI Key:  UEAUHRIJWPLYQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4539676

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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: 394.28

Molecular Weight (Monoisotopic): 392.9993

AlogP: 5.88

#Rotatable Bonds: 5

Polar Surface Area: 59.42

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.84

CX Basic pKa: 1.50

CX LogP: 5.75

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.34

References

1. Goncalves MB, Clarke E, Jarvis CI, Barret Kalindjian S, Pitcher T, Grist J, Hobbs C, Carlstedt T, Jack J, Brown JT, Mills M, Mumford P, Borthwick AD, Corcoran JPT..  (2019)  Discovery and lead optimisation of a potent, selective and orally bioavailable RARβ agonist for the potential treatment of nerve injury.,  29  (8): [PMID:30792038] [10.1016/j.bmcl.2019.02.011]

Source

Source(1):

• Scientific Literature