(E)-N-(4'-(1-((5-cyclopropyl-1H-pyrazol-3-yl)amino)-1-oxopropan-2-yl)-[1,1'-biphenyl]-4-yl)-4-morpholinobut-2-enamide

ID: ALA4744778

PubChem CID: 155175708

Max Phase: Preclinical

Molecular Formula: C29H33N5O3

Molecular Weight: 499.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)cc2)cc1

Standard InChI:  InChI=1S/C29H33N5O3/c1-20(29(36)31-27-19-26(32-33-27)24-8-9-24)21-4-6-22(7-5-21)23-10-12-25(13-11-23)30-28(35)3-2-14-34-15-17-37-18-16-34/h2-7,10-13,19-20,24H,8-9,14-18H2,1H3,(H,30,35)(H2,31,32,33,36)/b3-2+

Standard InChI Key:  UDSBONMBGXRFLA-NSCUHMNNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744778

   ---

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: 499.62

Molecular Weight (Monoisotopic): 499.2583

AlogP: 4.52

#Rotatable Bonds: 9

Polar Surface Area: 99.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.26

CX Basic pKa: 6.39

CX LogP: 4.35

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.18

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, 

4.  (2020)  Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, 

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

Source

Source(1):

• Patent Bioactivity Data