5-(4-(4-(3-(7-(3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl)benzyl)piperazine-1-carbonyl)piperidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA5088261

PubChem CID: 156316943

Max Phase: Preclinical

Molecular Formula: C46H50N10O6

Molecular Weight: 838.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2ccccc2O)cc1N1CCN(c2cccc(CN3CCN(C(=O)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)C2(CC2)C1

Standard InChI:  InChI=1S/C46H50N10O6/c47-41-38(26-36(49-50-41)34-6-1-2-7-39(34)57)54-22-23-55(46(28-54)14-15-46)32-5-3-4-29(24-32)27-51-18-20-53(21-19-51)43(60)30-12-16-52(17-13-30)31-8-9-33-35(25-31)45(62)56(44(33)61)37-10-11-40(58)48-42(37)59/h1-9,24-26,30,37,57H,10-23,27-28H2,(H2,47,50)(H,48,58,59)

Standard InChI Key:  QCCHVYRUHHHVFL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 62 71  0  0  0  0  0  0  0  0999 V2000
    9.4720   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8942   -3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871   -3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599   -1.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   -2.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7736   -1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650   -1.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -3.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -3.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486   -4.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -3.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4797   -1.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -3.1490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818   -3.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1861   -4.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955   -3.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -2.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6026   -4.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005   -5.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3070   -5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0161   -5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142   -4.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3072   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209   -3.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4297   -4.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4270   -5.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1317   -5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407   -5.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406   -4.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1314   -3.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479   -5.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5470   -6.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2561   -5.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9601   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6662   -5.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6714   -4.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9643   -3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2521   -4.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3788   -3.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0848   -4.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0879   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3816   -3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7986   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7985   -3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5735   -4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0527   -3.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5737   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8661   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2735   -4.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0871   -4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4995   -3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0922   -2.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2724   -2.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8263   -2.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8260   -5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8646   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3167   -3.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5 10  1  0
 11 16  1  0
  8 17  1  0
 18 19  1  0
 18 22  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  2 22  1  0
  7 18  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 23  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 44 45  2  0
 45 49  1  0
 48 46  1  0
 46 47  2  0
 47 44  1  0
 41 44  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 48  1  0
 53 54  1  0
 53 58  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 51 53  1  0
 52 59  2  0
 50 60  2  0
 58 61  2  0
 56 62  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5088261

   ---

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: 838.97

Molecular Weight (Monoisotopic): 838.3915

AlogP: 3.25

#Rotatable Bonds: 8

Polar Surface Area: 188.85

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.45

CX Basic pKa: 7.01

CX LogP: 2.78

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.22

Np Likeness Score: -0.78

References

1. Sabnis RW..  (2022)  Bifunctional Compounds as SMARCA2 Degraders for Treating Cancer.,  13  (1.0): [PMID:35059115] [10.1021/acsmedchemlett.1c00657]

Source

Source(1):

• Scientific Literature