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

ID: ALA4743130

PubChem CID: 153630459

Max Phase: Preclinical

Molecular Formula: C24H28FN7O

Molecular Weight: 449.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1C12CC(C1)C2

Standard InChI:  InChI=1S/C24H28FN7O/c1-30(2)22(33)20-9-16-14-27-23(29-21(16)32(20)24-11-15(12-24)13-24)28-17-3-4-19(18(25)10-17)31-7-5-26-6-8-31/h3-4,9-10,14-15,26H,5-8,11-13H2,1-2H3,(H,27,28,29)

Standard InChI Key:  ICHOXUPNGQKPQR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    7.8857  -10.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846  -11.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720  -11.5342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702   -9.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664  -10.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2667  -11.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331  -11.3753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127  -10.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0327  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3134  -10.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7099  -11.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7094  -10.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101  -10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3129   -9.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889  -11.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939  -11.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991  -10.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049   -9.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083  -10.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103  -11.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050  -11.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -9.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -9.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -8.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -9.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -9.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161  -10.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3065  -12.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958  -12.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711  -11.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6978  -12.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5327  -13.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -9.1138    0.0000 F   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
  7 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 31  1  0
 31 32  1  0
 28 32  1  0
 18 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743130

   ---

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: 449.53

Molecular Weight (Monoisotopic): 449.2339

AlogP: 2.93

#Rotatable Bonds: 5

Polar Surface Area: 78.32

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.84

CX LogP: 2.44

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -1.45

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