2-(Furan-2-carboxamido)-5-(4-(pyridin-2-yl)piperazin-1-yl)benzoic acid

ID: ALA5170137

Chembl Id: CHEMBL5170137

PubChem CID: 146347150

Max Phase: Preclinical

Molecular Formula: C21H20N4O4

Molecular Weight: 392.42

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(N2CCN(c3ccccn3)CC2)cc1C(=O)O)c1ccco1

Standard InChI:  InChI=1S/C21H20N4O4/c26-20(18-4-3-13-29-18)23-17-7-6-15(14-16(17)21(27)28)24-9-11-25(12-10-24)19-5-1-2-8-22-19/h1-8,13-14H,9-12H2,(H,23,26)(H,27,28)

Standard InChI Key:  AVEPHCPMGBBJOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170137

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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: 392.42

Molecular Weight (Monoisotopic): 392.1485

AlogP: 2.95

#Rotatable Bonds: 5

Polar Surface Area: 98.91

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.22

CX Basic pKa: 6.42

CX LogP: 2.06

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.94

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