(2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[(1S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

ID: ALA5196036

PubChem CID: 168285112

Max Phase: Preclinical

Molecular Formula: C56H78N8O13S2

Molecular Weight: 1135.42

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C56H78N8O13S2/c1-35-47(78-33-59-35)39-13-9-37(10-14-39)27-57-51(69)43-25-41(65)29-63(43)53(71)49(55(3,4)5)61-45(67)31-76-23-21-74-19-17-73-18-20-75-22-24-77-32-46(68)62-50(56(6,7)8)54(72)64-30-42(66)26-44(64)52(70)58-28-38-11-15-40(16-12-38)48-36(2)60-34-79-48/h9-16,33-34,41-44,49-50,65-66H,17-32H2,1-8H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)/t41-,42-,43-,44-,49+,50+/m0/s1

Standard InChI Key:  GXUKQNHVGSQLDF-PFLUJNLJSA-N

Molfile:  

 
     RDKit          2D

 79 84  0  0  0  0  0  0  0  0999 V2000
  -13.3886   -4.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6349   -4.3390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7211   -3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1079   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3233   -3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7102   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8816   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2685   -1.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4838   -1.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8707   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0861   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5213   -2.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186   -0.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7040    1.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    1.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750    2.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    2.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    2.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    2.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    2.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    3.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    2.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712    4.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    4.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712    1.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    2.9288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3394    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8978    1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956    1.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517    0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4233   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2079   -0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6057   -0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8606   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3757   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6856   -1.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9406   -0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2731    0.1895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8648    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8914    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8143    4.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329    0.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0422   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6662   -1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2794   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5280   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8636   -2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9406   -4.0614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  1
 12 11  1  0
 13 12  1  0
 13 14  1  1
 15 13  1  0
 15 16  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  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  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  1
 45 46  1  0
 45 47  1  0
 45 48  1  0
 44 49  1  0
 49 50  2  0
 49 51  1  0
 52 51  1  0
 52 53  1  1
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 61 60  1  0
 62 61  2  0
 62 63  1  0
 64 62  1  0
 65 64  2  0
 66 65  1  0
 61 66  1  0
 60 67  2  0
 67 68  1  0
 68 57  2  0
 69 52  1  0
 70 69  1  0
 70 71  1  1
 72 70  1  0
 72 51  1  0
 17 73  2  0
 10 74  2  0
  7 75  1  0
 75 76  2  0
 76  4  1  0
 77  3  2  0
 77 78  1  0
 79 77  1  0
  1 79  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5196036

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1135.42

Molecular Weight (Monoisotopic): 1134.5130

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. de Castro GV, Ciulli A..  (2021)  Estimating the cooperativity of PROTAC-induced ternary complexes using ¹⁹F NMR displacement assay.,  12  (10.0): [PMID:34778777] [10.1039/D1MD00215E]

Source

Source(1):

• Scientific Literature