5-fluoro-4-(1-isopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(5-((4-isopropylpiperazin-1-yl)methyl)pyridin-2-yl)pyrimidin-2-amine

ID: ALA5084067

PubChem CID: 166627766

Max Phase: Preclinical

Molecular Formula: C27H33FN8

Molecular Weight: 488.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1

Standard InChI:  InChI=1S/C27H33FN8/c1-18(2)35-12-10-34(11-13-35)16-20-7-8-24(30-14-20)32-27-31-15-23(28)25(33-27)22-17-36(19(3)4)26-21(22)6-5-9-29-26/h5-9,14-15,17-19H,10-13,16H2,1-4H3,(H,30,31,32,33)

Standard InChI Key:  BKMZBHQCZLDPLV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.6811    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    1.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6024    0.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3524   -0.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4673    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    2.0316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 22 32  1  0
 18 33  1  0
  6 34  1  0
 34 35  1  0
 34 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5084067

   ---

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: 488.62

Molecular Weight (Monoisotopic): 488.2812

AlogP: 4.88

#Rotatable Bonds: 7

Polar Surface Area: 75.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.25

CX Basic pKa: 8.21

CX LogP: 4.53

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.44

References

1. Yuan K, Kuang W, Chen W, Ji M, Min W, Zhu Y, Hou Y, Wang X, Li J, Wang L, Yang P..  (2022)  Discovery of novel and orally bioavailable CDK 4/6 inhibitors with high kinome selectivity, low toxicity and long-acting stability for the treatment of multiple myeloma.,  228  [PMID:34875521] [10.1016/j.ejmech.2021.114024]

Source

Source(1):

• Scientific Literature