(E)-2-(1'-(but-2-enoyl)-1',2',5',6'-tetrahydro-[2,3'-bipyridin]-5-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide

ID: ALA4784925

PubChem CID: 139558805

Max Phase: Preclinical

Molecular Formula: C22H25N5O2

Molecular Weight: 391.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1

Standard InChI:  InChI=1S/C22H25N5O2/c1-2-4-22(29)27-10-3-5-17(14-27)18-9-6-15(13-23-18)11-21(28)24-20-12-19(25-26-20)16-7-8-16/h2,4-6,9,12-13,16H,3,7-8,10-11,14H2,1H3,(H2,24,25,26,28)/b4-2+

Standard InChI Key:  DBHDGUFCNJWVQW-DUXPYHPUSA-N

Molfile:  

 
     RDKit          2D

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    8.5656  -18.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5643  -19.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792  -19.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9956  -19.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9928  -18.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774  -17.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7058  -17.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4218  -18.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4249  -19.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1348  -17.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508  -18.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9425  -19.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7501  -19.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1600  -18.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6055  -17.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0896  -19.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0064  -20.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589  -20.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531  -19.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479  -19.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388  -19.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336  -20.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439  -20.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593  -20.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263  -19.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302  -18.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098  -19.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973  -19.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808  -19.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 13 16  1  0
  2 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4784925

   ---

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: 391.48

Molecular Weight (Monoisotopic): 391.2008

AlogP: 3.06

#Rotatable Bonds: 6

Polar Surface Area: 90.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.31

CX Basic pKa: 4.15

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -0.86

References

1.  (2019)  Substituted Pyrazole Derivatives As Selective CDK12/13 Inhibitors, 

Source

Source(1):

• Patent Bioactivity Data