4-(1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)-N-(5-((4-isopropylpiperazin-1-yl)methyl)pyridin-2-yl)pyrimidin-2-amine

ID: ALA3604464

PubChem CID: 122185733

Max Phase: Preclinical

Molecular Formula: C28H36N8

Molecular Weight: 484.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)cc2n1C(C)C

Standard InChI:  InChI=1S/C28H36N8/c1-19(2)35-14-12-34(13-15-35)18-22-6-9-27(30-17-22)33-28-29-11-10-24(32-28)23-7-8-25-26(16-23)36(20(3)4)21(5)31-25/h6-11,16-17,19-20H,12-15,18H2,1-5H3,(H,29,30,32,33)

Standard InChI Key:  LSCLFKMMDSPABA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  -10.1115    3.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4114    2.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4132    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1151    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3556    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0114    2.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3122    3.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.3055    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.9027    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8983   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  8  9  2  0
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 18 16  1  0
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 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3604464

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.65

Molecular Weight (Monoisotopic): 484.3063

AlogP: 5.05

#Rotatable Bonds: 7

Polar Surface Area: 75.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.95

CX Basic pKa: 8.21

CX LogP: 4.43

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.69

References

1. Sánchez-Martínez C, Gelbert LM, Lallena MJ, de Dios A..  (2015)  Cyclin dependent kinase (CDK) inhibitors as anticancer drugs.,  25  (17): [PMID:26115571] [10.1016/j.bmcl.2015.05.100]

Source

Source(1):

• Scientific Literature