1-(5-fluoro-1H-benzo[d]imidazol-2-yl)-2-(isopropylamino)ethanone

ID: ALA4098162

Chembl Id: CHEMBL4098162

PubChem CID: 137659961

Max Phase: Preclinical

Molecular Formula: C12H14FN3O

Molecular Weight: 235.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NCC(=O)c1nc2cc(F)ccc2[nH]1

Standard InChI:  InChI=1S/C12H14FN3O/c1-7(2)14-6-11(17)12-15-9-4-3-8(13)5-10(9)16-12/h3-5,7,14H,6H2,1-2H3,(H,15,16)

Standard InChI Key:  XJBUYTYLXGHQSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4098162

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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: 235.26

Molecular Weight (Monoisotopic): 235.1121

AlogP: 1.88

#Rotatable Bonds: 4

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.96

CX Basic pKa: 7.79

CX LogP: 1.35

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -1.53

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