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

ID: ALA4857910

PubChem CID: 164610346

Max Phase: Preclinical

Molecular Formula: C27H31F3N6O2

Molecular Weight: 528.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4ccn(C)n4)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C27H31F3N6O2/c1-4-35-11-13-36(14-12-35)17-20-7-6-19(15-22(20)27(28,29)30)25(37)31-21-8-5-18(2)24(16-21)32-26(38)23-9-10-34(3)33-23/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,31,37)(H,32,38)

Standard InChI Key:  SIMHYJSDPAPVBS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4857910

   ---

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: 528.58

Molecular Weight (Monoisotopic): 528.2461

AlogP: 4.39

#Rotatable Bonds: 7

Polar Surface Area: 82.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: 4.51

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.48

Np Likeness Score: -2.15

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