N-(5-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamido)-2-methylphenyl)-1H-imidazole-4-carboxamide

ID: ALA4859467

PubChem CID: 164610433

Max Phase: Preclinical

Molecular Formula: C26H29F3N6O2

Molecular Weight: 514.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4c[nH]cn4)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C26H29F3N6O2/c1-3-34-8-10-35(11-9-34)15-19-6-5-18(12-21(19)26(27,28)29)24(36)32-20-7-4-17(2)22(13-20)33-25(37)23-14-30-16-31-23/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H,30,31)(H,32,36)(H,33,37)

Standard InChI Key:  XXDZPSOJHWTWEC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4859467

   ---

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: 514.55

Molecular Weight (Monoisotopic): 514.2304

AlogP: 4.38

#Rotatable Bonds: 7

Polar Surface Area: 93.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.28

CX Basic pKa: 7.83

CX LogP: 3.96

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.70

References

1. Lee JW, Park J, Kim J, Kim J, Choi C, Min KH..  (2021)  Discovery of potent colony-stimulating factor 1 receptor inhibitors by replacement of hinge-binder moieties.,  216  [PMID:33689933] [10.1016/j.ejmech.2021.113298]

Source

Source(1):

• Scientific Literature