N-(2-fluoroethyl)-1-((6-methoxy-5-methylpyrimidin-4-yl)methyl)-1H-benzo[d]imidazole-4-carboxamide

ID: ALA4473847

Chembl Id: CHEMBL4473847

PubChem CID: 155126882

Max Phase: Preclinical

Molecular Formula: C17H18FN5O2

Molecular Weight: 343.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncnc(Cn2cnc3c(C(=O)NCCF)cccc32)c1C

Standard InChI:  InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)

Standard InChI Key:  OWJDUAYEZYLTDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4473847

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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: 343.36

Molecular Weight (Monoisotopic): 343.1445

AlogP: 1.89

#Rotatable Bonds: 6

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.21

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.32

References

1. R MM, Shandil R, Panda M, Sadler C, Ambady A, Panduga V, Kumar N, Mahadevaswamy J, Sreenivasaiah M, Narayan A, Guptha S, Sharma S, Sambandamurthy VK, Ramachandran V, Mallya M, Cooper C, Mdluli K, Butler S, Tommasi R, Iyer PS, Narayanan S, Chatterji M, Shirude PS..  (2019)  Scaffold Morphing To Identify Novel DprE1 Inhibitors with Antimycobacterial Activity.,  10  (10): [PMID:31620237] [10.1021/acsmedchemlett.9b00343]

2. Kumar G, Kapoor S..  (2023)  Targeting mycobacterial membranes and membrane proteins: Progress and limitations.,  81  [PMID:36804747] [10.1016/j.bmc.2023.117212]

Source

Source(1):

• Scientific Literature