Moexipril Hydrochloride

ID: ALA5308486

Chembl Id: CHEMBL5308486

Max Phase: Preclinical

Molecular Formula: C27H34N2O7

Molecular Weight: 498.58

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O

Standard InChI:  InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21+,22?/m0/s1

Standard InChI Key:  UWWDHYUMIORJTA-NUEVNEFVSA-N

Alternative Forms

1. Parent:

   

   ALA5308486

   ---

Molecule Features

Natural Product: Yes

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: 498.58

Molecular Weight (Monoisotopic): 498.2366

AlogP: 2.58

#Rotatable Bonds: 11

Polar Surface Area: 114.40

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.46

CX Basic pKa: 5.20

CX LogP: 1.50

CX LogD: -0.08

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -0.15

References

1. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

Source

Source(1):

• Fraunhofer HDAC6