7-(3-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-N,N-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide

ID: ALA4745518

PubChem CID: 153630524

Max Phase: Preclinical

Molecular Formula: C26H32FN7O2

Molecular Weight: 493.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCO)CC4)c(F)c3)nc2n1C12CC(C1)C2

Standard InChI:  InChI=1S/C26H32FN7O2/c1-31(2)24(36)22-11-18-16-28-25(30-23(18)34(22)26-13-17(14-26)15-26)29-19-3-4-21(20(27)12-19)33-7-5-32(6-8-33)9-10-35/h3-4,11-12,16-17,35H,5-10,13-15H2,1-2H3,(H,28,29,30)

Standard InChI Key:  QOUGGDPQABJLGQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
   34.0730   -3.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0718   -4.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7592   -4.9677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7575   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4537   -3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4539   -4.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2204   -4.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7000   -4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2200   -3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5007   -4.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8971   -4.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8966   -3.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6973   -3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5002   -2.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3762   -4.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6812   -4.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6864   -3.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9922   -3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2956   -3.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2976   -4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9923   -4.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6000   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5979   -2.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9064   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2171   -2.5564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2156   -3.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9033   -3.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5231   -2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4938   -5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7831   -5.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0584   -5.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8850   -6.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7200   -6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9933   -2.5473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.8128   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1077   -2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 32  1  0
 32 33  1  0
 29 33  1  0
 18 34  1  0
 28 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745518

   ---

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: 493.59

Molecular Weight (Monoisotopic): 493.2602

AlogP: 2.64

#Rotatable Bonds: 7

Polar Surface Area: 89.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.09

CX LogP: 2.13

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.54

References

1. Kargbo RB.  (2021)  Cyclin-Dependent Kinase Inhibitors in Cancer Therapeutics.,  12  (1): [PMID:33488958] [10.1021/acsmedchemlett.0c00635]

Source

Source(1):

• Scientific Literature