(R)-2-(1-((2,3-dihydro-1H-imidazol-2-yl)methyl)pyrrolidin-3-yl)-5-fluoro-1H-benzo[d]imidazole

ID: ALA4064328

Chembl Id: CHEMBL4064328

PubChem CID: 137637141

Max Phase: Preclinical

Molecular Formula: C15H18FN5

Molecular Weight: 287.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc2[nH]c([C@@H]3CCN(CC4NC=CN4)C3)nc2c1

Standard InChI:  InChI=1S/C15H18FN5/c16-11-1-2-12-13(7-11)20-15(19-12)10-3-6-21(8-10)9-14-17-4-5-18-14/h1-2,4-5,7,10,14,17-18H,3,6,8-9H2,(H,19,20)/t10-/m1/s1

Standard InChI Key:  FRIWTGPMPWVNBD-SNVBAGLBSA-N

Alternative Forms

1. Parent:

   

   ALA4064328

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 287.34

Molecular Weight (Monoisotopic): 287.1546

AlogP: 1.48

#Rotatable Bonds: 3

Polar Surface Area: 55.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.34

CX Basic pKa: 7.05

CX LogP: 1.22

CX LogD: 1.06

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.59

References

1. Soubhye J, Chikh Alard I, Aldib I, Prévost M, Gelbcke M, De Carvalho A, Furtmüller PG, Obinger C, Flemmig J, Tadrent S, Meyer F, Rousseau A, Nève J, Mathieu V, Zouaoui Boudjeltia K, Dufrasne F, Van Antwerpen P..  (2017)  Discovery of Novel Potent Reversible and Irreversible Myeloperoxidase Inhibitors Using Virtual Screening Procedure.,  60  (15): [PMID:28671460] [10.1021/acs.jmedchem.7b00285]

Source

Source(1):

• Scientific Literature