N-(3-(4-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide

ID: ALA4794437

PubChem CID: 162674175

Max Phase: Preclinical

Molecular Formula: C31H29F3N8O2

Molecular Weight: 602.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4ccc(-c5n[nH]c6ncnc(N)c56)cc4)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C31H29F3N8O2/c1-41-11-13-42(14-12-41)17-21-6-5-20(15-25(21)31(32,33)34)30(43)38-22-3-2-4-24(16-22)44-23-9-7-19(8-10-23)27-26-28(35)36-18-37-29(26)40-39-27/h2-10,15-16,18H,11-14,17H2,1H3,(H,38,43)(H3,35,36,37,39,40)

Standard InChI Key:  QEABUEXAFVUXER-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4794437

   ---

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: 602.62

Molecular Weight (Monoisotopic): 602.2366

AlogP: 5.41

#Rotatable Bonds: 7

Polar Surface Area: 125.29

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.84

CX Basic pKa: 10.14

CX LogP: 4.80

CX LogD: 4.37

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -1.49

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