5-(((1-Acryloylpiperidin-4-yl)methyl)amino)-7-((3,5-dimethoxyphenyl)amino)imidazo[1,2-c]pyrimidine-8-carboxamide

ID: ALA4858416

PubChem CID: 164611989

Max Phase: Preclinical

Molecular Formula: C24H29N7O4

Molecular Weight: 479.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCC(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)CC1

Standard InChI:  InChI=1S/C24H29N7O4/c1-4-19(32)30-8-5-15(6-9-30)14-27-24-29-22(20(21(25)33)23-26-7-10-31(23)24)28-16-11-17(34-2)13-18(12-16)35-3/h4,7,10-13,15,28H,1,5-6,8-9,14H2,2-3H3,(H2,25,33)(H,27,29)

Standard InChI Key:  LZYVZNFVFXDNTJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.4958  -11.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9199  -11.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3547  -14.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  2 16  1  0
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 19 25  1  0
 25 26  1  0
 12 27  1  0
 12 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4858416

   ---

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: 479.54

Molecular Weight (Monoisotopic): 479.2281

AlogP: 2.43

#Rotatable Bonds: 9

Polar Surface Area: 136.11

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.72

CX Basic pKa: 5.13

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.86

References

1. Rao D, Li H, Ren X, Sun Y, Wen C, Zheng M, Huang H, Tang W, Xu S..  (2021)  Discovery of a potent, selective, and covalent ZAP-70 kinase inhibitor.,  219  [PMID:33845236] [10.1016/j.ejmech.2021.113393]

Source

Source(1):

• Scientific Literature