3-(6-(3,5-diisopropoxybenzamido)pyridin-3-yl)acrylic acid

ID: ALA4534484

Chembl Id: CHEMBL4534484

PubChem CID: 155547030

Max Phase: Preclinical

Molecular Formula: C21H24N2O5

Molecular Weight: 384.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(OC(C)C)cc(C(=O)Nc2ccc(/C=C/C(=O)O)cn2)c1

Standard InChI:  InChI=1S/C21H24N2O5/c1-13(2)27-17-9-16(10-18(11-17)28-14(3)4)21(26)23-19-7-5-15(12-22-19)6-8-20(24)25/h5-14H,1-4H3,(H,24,25)(H,22,23,26)/b8-6+

Standard InChI Key:  QPBJKNYFDLQWPJ-SOFGYWHQSA-N

Alternative Forms

1. Parent:

   

   ALA4534484

   ---

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: 384.43

Molecular Weight (Monoisotopic): 384.1685

AlogP: 4.01

#Rotatable Bonds: 8

Polar Surface Area: 97.75

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.38

CX Basic pKa: 2.19

CX LogP: 3.48

CX LogD: 0.39

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -0.85

References

1. Mollica L, Theret I, Antoine M, Perron-Sierra F, Charton Y, Fourquez JM, Wierzbicki M, Boutin JA, Ferry G, Decherchi S, Bottegoni G, Ducrot P, Cavalli A..  (2016)  Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times.,  59  (15): [PMID:27391254] [10.1021/acs.jmedchem.6b00632]

Source

Source(1):

• Scientific Literature