(E)-N-(5-(4-(1-((5-cyclopropyl-1H-pyrazol-3-yl)amino)-1-oxopropan-2-yl)phenyl)pyridin-2-yl)-4-morpholinobut-2-enamide

ID: ALA4740577

PubChem CID: 155175686

Max Phase: Preclinical

Molecular Formula: C28H32N6O3

Molecular Weight: 500.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)cc1

Standard InChI:  InChI=1S/C28H32N6O3/c1-19(28(36)31-26-17-24(32-33-26)22-8-9-22)20-4-6-21(7-5-20)23-10-11-25(29-18-23)30-27(35)3-2-12-34-13-15-37-16-14-34/h2-7,10-11,17-19,22H,8-9,12-16H2,1H3,(H,29,30,35)(H2,31,32,33,36)/b3-2+

Standard InChI Key:  JDHQEFMWJITKOK-NSCUHMNNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740577

   ---

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: 500.60

Molecular Weight (Monoisotopic): 500.2536

AlogP: 3.92

#Rotatable Bonds: 9

Polar Surface Area: 112.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.22

CX Basic pKa: 6.33

CX LogP: 3.72

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.25

References

1.  (2020)  Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, 

2.  (2020)  Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, 

3.  (2020)  Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data