N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(6-(1-propioloyl-2,5-dihydro-1H-pyrrol-3-yl)pyridin-3-yl)acetamide

ID: ALA4784107

PubChem CID: 139558796

Max Phase: Preclinical

Molecular Formula: C20H19N5O2

Molecular Weight: 361.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CC(=O)N1CC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1

Standard InChI:  InChI=1S/C20H19N5O2/c1-2-20(27)25-8-7-15(12-25)16-6-3-13(11-21-16)9-19(26)22-18-10-17(23-24-18)14-4-5-14/h1,3,6-7,10-11,14H,4-5,8-9,12H2,(H2,22,23,24,26)

Standard InChI Key:  YBXMBJNAMMAOAE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.6794  -11.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3863  -12.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959  -11.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931  -11.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845  -10.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993  -10.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085  -11.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5116  -11.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2147  -10.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9239  -11.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0147  -11.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147  -12.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2207  -11.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6715  -10.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1510  -12.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686  -13.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8139  -13.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737  -12.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326  -11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880  -12.5509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938  -13.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891  -13.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754  -12.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438  -11.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943  -13.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105  -13.7895    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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4784107

   ---

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: 361.41

Molecular Weight (Monoisotopic): 361.1539

AlogP: 1.72

#Rotatable Bonds: 5

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: 4.11

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.79

Np Likeness Score: -1.18

References

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

Source

Source(1):

• Patent Bioactivity Data