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

ID: ALA4871582

PubChem CID: 164621179

Max Phase: Preclinical

Molecular Formula: C30H31F3N6O2

Molecular Weight: 564.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4n[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C30H31F3N6O2/c1-3-38-12-14-39(15-13-38)18-21-10-9-20(16-24(21)30(31,32)33)28(40)34-22-11-8-19(2)26(17-22)35-29(41)27-23-6-4-5-7-25(23)36-37-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,34,40)(H,35,41)(H,36,37)

Standard InChI Key:  BEPWKNJNJRDXPK-UHFFFAOYSA-N

Molfile:  

 
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 12 40  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4871582

   ---

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: 564.61

Molecular Weight (Monoisotopic): 564.2461

AlogP: 5.53

#Rotatable Bonds: 7

Polar Surface Area: 93.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.84

CX Basic pKa: 7.83

CX LogP: 5.40

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.91

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