N-(2-chloro-6-methylphenyl)-2-(6-(4-(1-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)-1-oxo-3,6,9,12,15,18-hexaoxatetracosan-24-yl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide

ID: ALA4747034

PubChem CID: 129072800

Max Phase: Preclinical

Molecular Formula: C51H65ClN10O12S

Molecular Weight: 1077.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCCOCCOCCOCCOCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1

Standard InChI:  InChI=1S/C51H65ClN10O12S/c1-34-9-7-11-37(52)46(34)59-48(66)40-32-53-51(75-40)57-41-31-42(55-35(2)54-41)61-18-16-60(17-19-61)15-5-3-4-6-20-69-21-22-70-23-24-71-25-26-72-27-28-73-29-30-74-33-44(64)56-38-12-8-10-36-45(38)50(68)62(49(36)67)39-13-14-43(63)58-47(39)65/h7-12,31-32,39H,3-6,13-30,33H2,1-2H3,(H,56,64)(H,59,66)(H,58,63,65)(H,53,54,55,57)

Standard InChI Key:  FGTNRYWAENEKJL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 75 81  0  0  0  0  0  0  0  0999 V2000
   29.8779  -17.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5930  -17.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3068  -17.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3055  -18.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0218  -17.0400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270  -13.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420  -14.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715  -14.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870  -13.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9711  -12.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429  -12.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2160  -13.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333  -12.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624  -12.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2174  -12.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9482  -13.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7372  -13.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379  -12.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9494  -12.1933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4510  -12.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1691  -12.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1644  -13.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8817  -13.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6017  -13.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5999  -12.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8820  -12.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3174  -12.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8804  -14.5264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1612  -14.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5983  -14.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5970  -15.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1600  -15.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8779  -16.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8766  -17.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5904  -17.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053  -17.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0191  -17.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7341  -17.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4478  -17.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629  -17.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8766  -17.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5917  -17.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3054  -17.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0204  -17.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7342  -17.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4492  -17.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1629  -17.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8779  -17.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5917  -17.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3067  -17.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0204  -17.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7355  -17.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4492  -17.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1643  -17.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7355  -17.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1583  -18.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4423  -18.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7290  -18.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4434  -17.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1558  -17.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7616  -16.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4234  -16.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6089  -16.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8278  -15.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6537  -15.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0615  -14.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6480  -14.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8222  -14.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4098  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0530  -15.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5694  -17.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0587  -13.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5849  -14.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3836  -12.1445    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3830  -15.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 29 32  1  0
 31 33  1  0
 33 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54  1  1  0
  5 55  1  0
 55 58  2  0
 57 56  2  0
 56 60  1  0
 59 55  1  0
 57 58  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 59  1  0
 64 65  1  0
 64 69  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 62 64  1  0
 63 70  2  0
 61 71  2  0
 67 72  2  0
 69 73  2  0
 10 74  1  0
  8 75  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4747034

   ---

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: 1077.66

Molecular Weight (Monoisotopic): 1076.4193

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Kargbo RB..  (2020)  Breakthrough in Degradation of BCR-ABL Fusion Protein for the Treatment of Cancer.,  11  (12.0): [PMID:33335652] [10.1021/acsmedchemlett.0c00587]

Source

Source(1):

• Scientific Literature