4-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(4-((4-(6-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)hexanoyl)piperazin-1-yl)methyl)phenyl)-1H-pyrazole-3-carboxamide

ID: ALA4642658

PubChem CID: 156016748

Max Phase: Preclinical

Molecular Formula: C42H44N12O8

Molecular Weight: 844.89

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1

Standard InChI: InChI=1S/C42H44N12O8/c55-32-13-12-30(39(58)50-32)54-41(60)27-5-4-6-31(35(27)42(54)61)62-23-33(56)43-15-3-1-2-7-34(57)53-19-17-52(18-20-53)22-25-8-10-26(11-9-25)48-40(59)36-29(21-47-51-36)49-38-28-14-16-44-37(28)45-24-46-38/h4-6,8-11,14,16,21,24,30H,1-3,7,12-13,15,17-20,22-23H2,(H,43,56)(H,47,51)(H,48,59)(H,50,55,58)(H2,44,45,46,49)

Standard InChI Key: DREFRNAJSLXOLV-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 62 69  0  0  0  0  0  0  0  0999 V2000
   14.6787  -12.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3863  -12.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1023  -12.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3778  -13.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8099  -12.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8014  -13.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0831  -14.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743  -14.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824  -15.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061  -14.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4970  -14.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2707  -15.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7554  -14.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2854  -13.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5466  -13.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5144  -15.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5767  -14.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9786  -15.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7962  -15.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2165  -14.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8171  -13.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9933  -13.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5892  -13.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0378  -14.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021  -20.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175  -20.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551  -19.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283  -20.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628  -19.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803  -18.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466  -18.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253  -18.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501  -19.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718  -18.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465  -18.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979  -19.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191  -19.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792  -18.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8186  -18.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251  -17.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401  -17.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165  -17.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466  -16.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618  -16.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2686  -15.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595  -14.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421  -15.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388  -16.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5649  -13.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794  -13.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874  -13.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998  -13.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094  -12.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0004  -12.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2819  -12.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254  -12.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1330  -12.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4339  -11.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8449  -12.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5525  -12.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2633  -12.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9678  -12.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 10  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 12 16  2  0
 13 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 20 24  2  0
 25 26  2  0
 26 27  1  0
 27 30  2  0
 29 28  2  0
 28 25  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  1  0
 27 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 35  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 50 55  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62  1  1  0
M  END

Associated Targets(Human)

PC-3 (62116 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK9 Tchem Protein cereblon/CDK9 (113 Activities)

Discover Target: CDK9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK2 Tchem Protein cereblon/Cyclin-dependent kinase 2 (25 Activities)

Discover Target: CDK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 844.89	Molecular Weight (Monoisotopic): 844.3405	AlogP: 2.48	#Rotatable Bonds: 16
Polar Surface Area: 256.81	Molecular Species: NEUTRAL	HBA: 13	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 20	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.57	CX Basic pKa: 6.71	CX LogP: 2.52	CX LogD: 2.44
Aromatic Rings: 5	Heavy Atoms: 62	QED Weighted: 0.06	Np Likeness Score: -1.21

4-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(4-((4-(6-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)hexanoyl)piperazin-1-yl)methyl)phenyl)-1H-pyrazole-3-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source