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

ID: ALA4754201

PubChem CID: 162654411

Max Phase: Preclinical

Molecular Formula: C31H31ClN8O2

Molecular Weight: 583.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1

Standard InChI:  InChI=1S/C31H31ClN8O2/c1-19-3-8-23(36-31(41)21-4-5-22(25(32)15-21)17-40-13-11-39(2)12-14-40)16-26(19)42-24-9-6-20(7-10-24)28-27-29(33)34-18-35-30(27)38-37-28/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,36,41)(H3,33,34,35,37,38)

Standard InChI Key:  HXFMGDHOTFJYBI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4754201

   ---

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: 583.10

Molecular Weight (Monoisotopic): 582.2258

AlogP: 5.36

#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: 10.15

CX LogP: 5.04

CX LogD: 4.60

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.54

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