4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

ID: ALA4794765

Cas Number: 1257628-64-0

PubChem CID: 51037822

Max Phase: Preclinical

Molecular Formula: C29H27F3N6O

Molecular Weight: 532.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1

Standard InChI:  InChI=1S/C29H27F3N6O/c1-20-3-5-23(15-22(20)6-4-21-17-33-27-9-10-34-38(27)18-21)28(39)35-25-8-7-24(26(16-25)29(30,31)32)19-37-13-11-36(2)12-14-37/h3,5,7-10,15-18H,11-14,19H2,1-2H3,(H,35,39)

Standard InChI Key:  FSLXBWOKEGSUPS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4794765

   4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

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: 532.57

Molecular Weight (Monoisotopic): 532.2198

AlogP: 4.46

#Rotatable Bonds: 4

Polar Surface Area: 65.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.62

CX LogP: 5.05

CX LogD: 4.62

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.80

References

1. Dong R,Zhou X,Wang M,Li W,Zhang JY,Zheng X,Tang KX,Sun LP.  (2021)  Discovery of 4-amino-1H-pyrazolo[3,4-d]pyrimidin derivatives as novel discoidin domain receptor 1 (DDR1) inhibitors.,  29  [PMID:33246255] [10.1016/j.bmc.2020.115876]

Source

Source(1):

• Scientific Literature