ID: ALA5285363

Max Phase: Preclinical

Molecular Formula: C28H29Cl2FN8O

Molecular Weight: 583.50

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ncc3c(n2)N2CCN=C2N(c2c(Cl)cccc2Cl)C3=O)cc(F)c1N1CCC(N(C)C)CC1

Standard InChI:  InChI=1S/C28H29Cl2FN8O/c1-16-13-17(14-22(31)23(16)37-10-7-18(8-11-37)36(2)3)34-27-33-15-19-25(35-27)38-12-9-32-28(38)39(26(19)40)24-20(29)5-4-6-21(24)30/h4-6,13-15,18H,7-12H2,1-3H3,(H,33,34,35)

Standard InChI Key:  YFNATPFSAZZDDV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.1336   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -0.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -1.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -0.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    1.4741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9681   -0.9800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -1.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -2.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    1.0610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    0.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494    1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    1.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  9  8  2  0
  9 10  1  0
 11 10  2  0
 12 11  1  0
  8 13  1  0
 13 12  2  0
 11 14  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 12 17  1  0
 15 18  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 18 23  1  0
 19 24  1  0
 23 25  1  0
 14 26  2  0
 16 27  2  0
 27 28  1  0
 29 28  1  0
 17 29  1  0
  3 30  1  0
  1 31  1  0
  2 32  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 32 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285363

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 583.50

Molecular Weight (Monoisotopic): 582.1825

AlogP: 5.34

#Rotatable Bonds: 5

Polar Surface Area: 80.20

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.30

CX Basic pKa: 9.78

CX LogP: 5.65

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.43

Np Likeness Score: -1.53

References

1. Guler S, DiPoto MC, Crespo A, Caldwell R, Doerfel B, Grossmann N, Ho K, Huck B, Jones CC, Lan R, Musil D, Potnick J, Schilke H, Sherer B, Simon S, Sirrenberg C, Zhang Z, Liu-Bujalski L..  (2023)  Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression.,  14  (5): [PMID:37197456] [10.1021/acsmedchemlett.2c00481]

Source

Source(1):

• Scientific Literature