5-(4-(5-chloro-2-methylphenyl)piperazin-1-yl)-2-(2,4-dimethoxybenzamido)benzoic acid

ID: ALA5176947

Chembl Id: CHEMBL5176947

PubChem CID: 146347176

Max Phase: Preclinical

Molecular Formula: C27H28ClN3O5

Molecular Weight: 509.99

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2ccc(N3CCN(c4cc(Cl)ccc4C)CC3)cc2C(=O)O)c(OC)c1

Standard InChI:  InChI=1S/C27H28ClN3O5/c1-17-4-5-18(28)14-24(17)31-12-10-30(11-13-31)19-6-9-23(22(15-19)27(33)34)29-26(32)21-8-7-20(35-2)16-25(21)36-3/h4-9,14-16H,10-13H2,1-3H3,(H,29,32)(H,33,34)

Standard InChI Key:  ODSGKWDIHQVNMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176947

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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: 509.99

Molecular Weight (Monoisotopic): 509.1717

AlogP: 4.94

#Rotatable Bonds: 7

Polar Surface Area: 91.34

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.23

CX Basic pKa: 2.28

CX LogP: 6.02

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: -1.31

References

1. Dobrovolskaite A, Moots H, Tantak MP, Shah K, Thomas J, Dinara S, Massaro C, Hershberger PM, Maloney PR, Peddibhotla S, Sugarman E, Litherland S, Arnoletti JP, Jha RK, Levens D, Phanstiel O..  (2022)  Discovery of Anthranilic Acid Derivatives as Difluoromethylornithine Adjunct Agents That Inhibit Far Upstream Element Binding Protein 1 (FUBP1) Function.,  65  (22.0): [PMID:36382923] [10.1021/acs.jmedchem.2c01350]

Source

Source(1):

• Scientific Literature