2-(4-((2-(1H-indazol-6-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperazine-1-carbonyl)benzofuran-7-carboxamide

ID: ALA4874038

PubChem CID: 164628434

Max Phase: Preclinical

Molecular Formula: C33H32N8O4S

Molecular Weight: 636.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc4cn[nH]c4c3)nc12

Standard InChI:  InChI=1S/C33H32N8O4S/c1-19-26(18-39-7-9-41(10-8-39)33(43)25-16-20-3-2-4-23(30(34)42)28(20)45-25)46-29-27(19)36-31(37-32(29)40-11-13-44-14-12-40)21-5-6-22-17-35-38-24(22)15-21/h2-6,15-17H,7-14,18H2,1H3,(H2,34,42)(H,35,38)

Standard InChI Key:  GRIJQLQVZRHMRU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 46 53  0  0  0  0  0  0  0  0999 V2000
   12.7393  -24.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7382  -25.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4462  -25.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4444  -23.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1531  -24.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1533  -25.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9363  -25.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4200  -24.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9359  -23.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4465  -26.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7389  -26.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1543  -26.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2372  -24.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6460  -25.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6455  -23.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2326  -26.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6380  -26.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4555  -26.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8661  -26.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4591  -25.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617  -27.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6789  -27.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1537  -28.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1582  -26.7874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9345  -27.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9302  -27.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6349  -28.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3484  -27.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3527  -27.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6435  -26.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0534  -28.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8964  -28.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6467  -25.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3623  -25.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3674  -24.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6631  -24.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9520  -24.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9453  -25.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0436  -29.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7478  -29.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7572  -27.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620  -28.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4613  -29.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2423  -29.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7257  -28.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2434  -28.0368    0.0000 N   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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 26  1  0
 25 24  1  0
 24 22  1  0
 25 26  2  0
 25 30  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 23 32  1  0
 30 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 31 39  2  0
 39 40  1  0
 40 43  2  0
 42 41  2  0
 41 31  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874038

   ---

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: 636.74

Molecular Weight (Monoisotopic): 636.2267

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 146.71

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: 6.50

CX LogP: 3.99

CX LogD: 3.94

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.27

Np Likeness Score: -1.67

References

1. Wu Z, Bai Y, Jin J, Jiang T, Shen H, Ju Q, Zhu Q, Xu Y..  (2021)  Discovery of novel and potent PARP/PI3K dual inhibitors for the treatment of cancer.,  217  [PMID:33740547] [10.1016/j.ejmech.2021.113357]

Source

Source(1):

• Scientific Literature