7-((3,5-Dimethoxyphenyl)amino)-5-((3-propiolamidobenzyl)amino)imidazo[1,2-c]pyrimidine-8-carboxamide

ID: ALA4850367

PubChem CID: 164616711

Max Phase: Preclinical

Molecular Formula: C25H23N7O4

Molecular Weight: 485.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CC(=O)Nc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1

Standard InChI:  InChI=1S/C25H23N7O4/c1-4-20(33)29-16-7-5-6-15(10-16)14-28-25-31-23(21(22(26)34)24-27-8-9-32(24)25)30-17-11-18(35-2)13-19(12-17)36-3/h1,5-13,30H,14H2,2-3H3,(H2,26,34)(H,28,31)(H,29,33)

Standard InChI Key:  AXNPBLVRACCPMG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.0294  -20.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7414  -20.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5992  -18.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0387  -23.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 36  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4850367

   ---

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: 485.50

Molecular Weight (Monoisotopic): 485.1812

AlogP: 2.77

#Rotatable Bonds: 9

Polar Surface Area: 144.90

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa: 5.10

CX LogP: 2.96

CX LogD: 2.95

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.08

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