(1r,4r)-4-((1-(2-cyano-3-(trifluoromethyl)benzyl)-5-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)methyl)-N-(pyridazin-4-yl)cyclohexanecarboxamide

ID: ALA4757303

PubChem CID: 162656786

Max Phase: Preclinical

Molecular Formula: C30H27F3N6O3

Molecular Weight: 576.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3ccnnc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N

Standard InChI:  InChI=1S/C30H27F3N6O3/c1-18-4-2-7-25-26(18)28(41)39(16-19-8-10-20(11-9-19)27(40)37-22-12-13-35-36-15-22)29(42)38(25)17-21-5-3-6-24(23(21)14-34)30(31,32)33/h2-7,12-13,15,19-20H,8-11,16-17H2,1H3,(H,35,37,40)/t19-,20-

Standard InChI Key:  XLMMDZKMFSPWBN-MXVIHJGJSA-N

Molfile:  

 
     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
   25.6039   -1.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6028   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3108   -3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3090   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0176   -1.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0210   -2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7334   -3.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4470   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4436   -1.8767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7266   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7236   -0.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1557   -3.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1500   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8590   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8567   -2.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5616   -3.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2705   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2699   -1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5605   -1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9779   -3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9773   -3.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6859   -2.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7356   -3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0290   -4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3214   -3.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6153   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6171   -5.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3309   -5.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0341   -5.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7476   -5.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4579   -5.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3933   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3901   -3.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0967   -4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8057   -3.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8036   -3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0964   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3366   -6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5890   -6.7570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.1779   -6.4560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2505   -7.1526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3066   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  2  0
  9 13  1  0
 14 13  1  6
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  1
 20 21  2  0
 20 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 30 31  3  0
 29 30  1  0
 22 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 28 38  1  0
  4 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757303

   ---

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: 576.58

Molecular Weight (Monoisotopic): 576.2097

AlogP: 4.65

#Rotatable Bonds: 6

Polar Surface Area: 122.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.96

CX Basic pKa: 2.80

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.36

Np Likeness Score: -1.55

References

1. Qin D,Lin X,Liu Z,Chen Y,Zhang Z,Wu C,Liu L,Pan Y,Laquerre S,Emery J,Fergusson J,Roland K,Keenan R,Oliff A,Kumar S,Cheung M,Su DS.  (2021)  Discovery of Orally Bioavailable Ligand Efficient Quinazolindiones as Potent and Selective Tankyrases Inhibitors.,  12  (6.0): [PMID:34141085] [10.1021/acsmedchemlett.1c00160]

Source

Source(1):

• Scientific Literature