NA

ID: ALA4873244

PubChem CID: 156275966

Max Phase: Preclinical

Molecular Formula: C24H27FN8OS

Molecular Weight: 494.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4c(F)cn(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C24H27FN8OS/c1-31-11-13-32(14-12-31)18-9-7-17(8-10-18)27-24-26-15-19-20(25)16-33(23(19)29-24)22-6-4-5-21(28-22)30-35(2,3)34/h4-10,15-16H,11-14H2,1-3H3,(H,26,27,29)

Standard InChI Key:  MDUWYOZDVRKSHB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.7114  -13.1452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1329  -12.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8585  -18.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5681  -17.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8875  -17.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692  -18.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155  -18.7952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9695  -12.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5524  -12.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2582  -10.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653  -13.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624  -12.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
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 10 15  1  0
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 21 22  2  0
 22 23  1  0
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 24 25  1  0
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 26 21  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 24 27  1  0
 30 33  1  0
 17 34  1  0
 34  2  2  0
  2 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4873244

   ---

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: 494.60

Molecular Weight (Monoisotopic): 494.2013

AlogP: 3.81

#Rotatable Bonds: 5

Polar Surface Area: 91.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 3.64

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -1.49

References

1. Kargbo RB..  (2021)  Modulation of KRAS Mutant by Inhibiting PLK1 Kinase in Cancer Therapeutics.,  12  (10.0): [PMID:34676025] [10.1021/acsmedchemlett.1c00442]

Source

Source(1):

• Scientific Literature