N-(3-(4-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy)-4-methylphenyl)-4-((4-ethylpiperazin-1-yl)methyl)benzamide

ID: ALA4756210

PubChem CID: 162655953

Max Phase: Preclinical

Molecular Formula: C32H34N8O2

Molecular Weight: 562.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc(-c5n[nH]c6ncnc(N)c56)cc4)c3)cc2)CC1

Standard InChI:  InChI=1S/C32H34N8O2/c1-3-39-14-16-40(17-15-39)19-22-5-7-24(8-6-22)32(41)36-25-11-4-21(2)27(18-25)42-26-12-9-23(10-13-26)29-28-30(33)34-20-35-31(28)38-37-29/h4-13,18,20H,3,14-17,19H2,1-2H3,(H,36,41)(H3,33,34,35,37,38)

Standard InChI Key:  KPDIIHLXGGCZTG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756210

   ---

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: 562.68

Molecular Weight (Monoisotopic): 562.2805

AlogP: 5.09

#Rotatable Bonds: 8

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: 6.90

CX Basic pKa: 10.57

CX LogP: 4.61

CX LogD: 4.06

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.36

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