N-(2-chloro-6-methylphenyl)-2-(6-(4-(6-(2-(2-((S)-1-((2S,4R)-4-hydroxy-2-(4-(4-methylthiazol-5-yl)benzylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylamino)-2-oxoethoxy)ethoxy)hexyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide

ID: ALA4761731

PubChem CID: 129072824

Max Phase: Preclinical

Molecular Formula: C52H68ClN11O7S2

Molecular Weight: 1058.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1

Standard InChI:  InChI=1S/C52H68ClN11O7S2/c1-33-12-11-13-39(53)45(33)61-49(68)41-29-55-51(73-41)59-42-27-43(58-35(3)57-42)63-21-19-62(20-22-63)18-9-7-8-10-23-70-24-25-71-31-44(66)60-47(52(4,5)6)50(69)64-30-38(65)26-40(64)48(67)54-28-36-14-16-37(17-15-36)46-34(2)56-32-72-46/h11-17,27,29,32,38,40,47,65H,7-10,18-26,28,30-31H2,1-6H3,(H,54,67)(H,60,66)(H,61,68)(H,55,57,58,59)/t38-,40+,47-/m1/s1

Standard InChI Key:  KVDHKHPORALHHP-LISSLODSSA-N

Molfile:  

 
     RDKit          2D

 73 79  0  0  0  0  0  0  0  0999 V2000
   10.7065  -14.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1216  -14.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9512  -14.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3667  -14.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9508  -13.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1225  -13.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1958  -14.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6132  -13.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4423  -13.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971  -12.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9281  -14.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7171  -13.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7179  -13.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9293  -12.8442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4310  -12.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1491  -13.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1445  -13.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -14.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5818  -13.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5800  -13.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8622  -12.6896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2976  -12.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8605  -15.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1413  -15.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5785  -15.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5772  -16.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1400  -16.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8579  -16.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8567  -17.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5705  -18.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2856  -17.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9994  -18.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7144  -17.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4282  -18.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1433  -17.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8571  -18.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5721  -17.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2859  -18.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0011  -17.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7148  -18.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7136  -18.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4299  -17.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1437  -18.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8588  -17.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1424  -18.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4274  -19.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8562  -19.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1361  -19.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5726  -18.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8600  -16.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6605  -18.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4672  -19.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8808  -18.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3296  -17.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8016  -19.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5012  -16.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8882  -16.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2858  -16.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8988  -17.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6835  -16.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2941  -17.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0781  -17.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2503  -16.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6323  -15.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8507  -16.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0323  -16.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7004  -16.7105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.3672  -16.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1111  -15.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2863  -15.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8005  -14.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3632  -12.7954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3627  -15.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 24 27  1  0
 26 28  1  0
 28 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  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  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  6
 45 46  1  0
 45 47  1  0
 45 48  1  0
 44 49  1  0
 44 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 49  1  0
 52 55  1  1
 54 56  1  6
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 60  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 66  2  0
 63 66  1  0
 70 71  1  0
  5 72  1  0
  3 73  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761731

   ---

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: 1058.77

Molecular Weight (Monoisotopic): 1057.4433

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