N-(5-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamido)-2-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

ID: ALA4859074

PubChem CID: 164617001

Max Phase: Preclinical

Molecular Formula: C29H30F3N7O2

Molecular Weight: 565.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4n[nH]c5ncccc45)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C29H30F3N7O2/c1-3-38-11-13-39(14-12-38)17-20-8-7-19(15-23(20)29(30,31)32)27(40)34-21-9-6-18(2)24(16-21)35-28(41)25-22-5-4-10-33-26(22)37-36-25/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,37)

Standard InChI Key:  UQIDHADCFFSNOG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859074

   ---

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: 565.60

Molecular Weight (Monoisotopic): 565.2413

AlogP: 4.93

#Rotatable Bonds: 7

Polar Surface Area: 106.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.59

CX Basic pKa: 7.75

CX LogP: 4.36

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -1.99

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