2-((5-Chloro-2-((4-(4-(7-((2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)amino)-7-oxoheptyl)piperazin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide

ID: ALA5181306

PubChem CID: 159019613

Max Phase: Preclinical

Molecular Formula: C45H52ClN11O7

Molecular Weight: 894.43

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl

Standard InChI: InChI=1S/C45H52ClN11O7/c1-47-41(60)29-10-6-7-12-32(29)51-40-31(46)27-50-45(54-40)52-33-16-15-28(26-36(33)64-2)56-24-22-55(23-25-56)21-8-4-3-5-14-37(58)49-20-19-48-34-13-9-11-30-39(34)44(63)57(43(30)62)35-17-18-38(59)53-42(35)61/h6-7,9-13,15-16,26-27,35,48H,3-5,8,14,17-25H2,1-2H3,(H,47,60)(H,49,58)(H,53,59,61)(H2,50,51,52,54)

Standard InChI Key: JTNFSYNINHXEOV-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 64 70  0  0  0  0  0  0  0  0999 V2000
   -8.4456   -0.6360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0238   -2.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3088   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3088   -1.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0238   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -2.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -0.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    0.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    0.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1213    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404    1.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2730    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0795    0.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520    2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404    2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520    3.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1752    3.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1752    2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    4.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173    2.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685    2.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4456   -2.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1607   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8716   -2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8716   -3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1607   -3.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5867   -3.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5867   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5867   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5867   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8716   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1607   -1.0476    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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 34 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 33 41  1  0
 37 42  2  0
 36 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 43 48  1  0
 46 49  2  0
 44 50  2  0
 35 51  2  0
 10 52  1  0
 52 53  1  0
  3 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 56 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 55 64  1  0
M  END

Associated Targets(Human)

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)

Discover Target: PTK2

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

PTK2 Tclin Cereblon/Focal adhesion kinase 1 (130 Activities)

Discover Target: PTK2

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 894.43	Molecular Weight (Monoisotopic): 893.3740	AlogP: 4.69	#Rotatable Bonds: 19
Polar Surface Area: 219.33	Molecular Species: NEUTRAL	HBA: 14	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.57	CX Basic pKa: 8.49	CX LogP: 5.70	CX LogD: 4.58
Aromatic Rings: 4	Heavy Atoms: 64	QED Weighted: 0.06	Np Likeness Score: -1.16

References

1. Sun Y, Wang R, Sun Y, Wang L, Xue Y, Wang J, Wu T, Yin W, Qin Q, Sun Y, Zhao D, Cheng M.. (2022) Identification of novel and potent PROTACs targeting FAK for non-small cell lung cancer: Design, synthesis, and biological study., 237 [PMID:35486993] [10.1016/j.ejmech.2022.114373]

2-((5-Chloro-2-((4-(4-(7-((2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)amino)-7-oxoheptyl)piperazin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source