(4-((1-neopentyl-1H-benzo[d]imidazol-2-yl)methyl)piperazin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone

ID: ALA4758112

Chembl Id: CHEMBL4758112

PubChem CID: 156595851

Max Phase: Preclinical

Molecular Formula: C24H34N6O

Molecular Weight: 422.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1

Standard InChI:  InChI=1S/C24H34N6O/c1-17-22(18(2)27(6)26-17)23(31)29-13-11-28(12-14-29)15-21-25-19-9-7-8-10-20(19)30(21)16-24(3,4)5/h7-10H,11-16H2,1-6H3

Standard InChI Key:  YHWDDYZFKUHHMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4758112

   ---

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: 422.58

Molecular Weight (Monoisotopic): 422.2794

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 59.19

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.17

CX LogP: 2.81

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -2.08

References

1. Bukhtiyarova M,Cook EM,Hancock PJ,Hruza AW,Shaw AW,Adam GC,Barnard RJO,McKenna PM,Holloway MK,Bell IM,Carroll S,Cornella-Taracido I,Cox CD,Kutchukian PS,Powell DA,Strickland C,Trotter BW,Tudor M,Wolkenberg S,Li J,Tellers DM.  (2021)  Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen.,  12  (1.0): [PMID:33488970] [10.1021/acsmedchemlett.0c00551]

Source

Source(1):

• Scientific Literature