Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

N-(4-((3S,4S)-4-(2-((S)-1-((2S,4R)-4-hydroxy-2-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylamino)-2-oxoethoxy)-3-methylpiperidin-1-yl)-2-methoxyphenyl)-6-(1H-pyrazol-5-yl)picolinamide

ID: ALA4786359

PubChem CID: 156055010

Max Phase: Preclinical

Molecular Formula: C47H57N9O7S

Molecular Weight: 892.10

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(N2CC[C@H](OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)[C@@H](C)C2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1

Standard InChI:  InChI=1S/C47H57N9O7S/c1-27-23-55(32-15-16-36(40(21-32)62-7)52-44(59)37-10-8-9-34(51-37)35-17-19-49-54-35)20-18-39(27)63-25-41(58)53-43(47(4,5)6)46(61)56-24-33(57)22-38(56)45(60)50-28(2)30-11-13-31(14-12-30)42-29(3)48-26-64-42/h8-17,19,21,26-28,33,38-39,43,57H,18,20,22-25H2,1-7H3,(H,49,54)(H,50,60)(H,52,59)(H,53,58)/t27-,28-,33+,38-,39-,43+/m0/s1

Standard InChI Key:  GHFASOYKYKNVGE-QSQOCCPDSA-N

Molfile:  

 
     RDKit          2D

 64 70  0  0  0  0  0  0  0  0999 V2000
   33.6534  -28.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6534  -29.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3587  -30.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0681  -29.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0681  -28.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3587  -28.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7794  -30.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4918  -29.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2030  -30.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2018  -30.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9154  -29.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6267  -30.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3350  -29.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0462  -30.1648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3362  -28.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1289  -30.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9321  -31.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3459  -30.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7957  -29.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6255  -30.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9131  -31.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3326  -31.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6185  -31.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9634  -29.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2631  -31.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3546  -28.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.7399  -28.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9445  -28.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9076  -27.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9459  -27.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2378  -27.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5303  -27.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5353  -28.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2440  -28.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2358  -26.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9425  -26.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8209  -27.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1149  -27.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4055  -27.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1184  -28.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4037  -26.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6951  -26.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9881  -26.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9943  -27.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7034  -27.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2870  -27.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5379  -27.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9959  -28.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4100  -28.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2079  -28.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6841  -27.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2902  -28.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0660  -28.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2343  -27.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6206  -26.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8471  -26.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0089  -26.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6720  -27.4266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   46.3312  -26.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0754  -26.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.2583  -26.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7752  -25.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2988  -27.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3577  -30.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  6
 17 25  1  1
 24 26  2  0
 24 27  1  0
  1 28  1  0
 27 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
 31 35  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 39  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 46  1  0
 44 46  1  0
 29 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 57  2  0
 54 57  1  0
 61 62  1  0
 29 63  1  1
  3 64  1  1
M  END

Alternative Forms

  1. Parent:

    ALA4786359

    ---

Associated Targets(Human)

IRAK1 Tchem VHL/IRAK1 (29 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 892.10Molecular Weight (Monoisotopic): 891.4102AlogP: 5.77#Rotatable Bonds: 14
Polar Surface Area: 204.00Molecular Species: NEUTRALHBA: 12HBD: 5
#RO5 Violations: 3HBA (Lipinski): 16HBD (Lipinski): 5#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.39CX Basic pKa: 3.89CX LogP: 3.67CX LogD: 3.66
Aromatic Rings: 5Heavy Atoms: 64QED Weighted: 0.09Np Likeness Score: -1.01

References

1. Kargbo RB.  (2021)  Targeting IRAK1 for Degradation with PROTACs.,  12  (6.0): [PMID:34141074] [10.1021/acsmedchemlett.1c00244]

Source