N4-(2-(Isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-morpholinophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

ID: ALA4091309

PubChem CID: 121320420

Max Phase: Preclinical

Molecular Formula: C26H30N6O4S

Molecular Weight: 522.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1

Standard InChI:  InChI=1S/C26H30N6O4S/c1-17(2)37(33,34)23-7-5-4-6-21(23)28-25-19-10-11-27-24(19)30-26(31-25)29-20-9-8-18(16-22(20)35-3)32-12-14-36-15-13-32/h4-11,16-17H,12-15H2,1-3H3,(H3,27,28,29,30,31)

Standard InChI Key:  XPJPOQUSXHXZIK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.0919   -8.9825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8291  -11.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8117   -9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8228  -10.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2478  -13.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
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  8  9  1  0
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 19 23  1  0
 20 24  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 33 34  1  0
 33 35  1  0
  2 33  1  0
 28  2  1  0
 26 27  1  0
 21 26  1  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 14 36  1  0
 36 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4091309

   ---

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: 522.63

Molecular Weight (Monoisotopic): 522.2049

AlogP: 4.47

#Rotatable Bonds: 8

Polar Surface Area: 121.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.82

CX Basic pKa: 5.74

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.59

References

1. Sugimoto Y, Sawant DB, Fisk HA, Mao L, Li C, Chettiar S, Li PK, Darby MV, Brueggemeier RW..  (2017)  Novel pyrrolopyrimidines as Mps1/TTK kinase inhibitors for breast cancer.,  25  (7): [PMID:28259529] [10.1016/j.bmc.2017.02.030]

Source

Source(1):

• Scientific Literature