(2S,4R)-1-((S)-3,3-Dimethyl-2-(8-(4-(4-((6-(1-(2-((4-methyl-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)-1H-pyrazol-4-yl)-1H-indazol-3-yl)carbamoyl)phenyl)piperazin-1-yl)-6-oxooctanamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5290243

Max Phase: Preclinical

Molecular Formula: C61H70F3N13O7S

Molecular Weight: 1186.38

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N6CCN(C(=O)NCCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F

Standard InChI: InChI=1S/C61H70F3N13O7S/c1-37-11-19-44(29-48(37)61(62,63)64)69-52(80)35-76-33-43(32-68-76)42-18-22-47-49(28-42)72-73-55(47)71-56(81)41-16-20-45(21-17-41)74-24-26-75(27-25-74)59(84)65-23-9-7-6-8-10-51(79)70-54(60(3,4)5)58(83)77-34-46(78)30-50(77)57(82)66-31-39-12-14-40(15-13-39)53-38(2)67-36-85-53/h11-22,28-29,32-33,36,46,50,54,78H,6-10,23-27,30-31,34-35H2,1-5H3,(H,65,84)(H,66,82)(H,69,80)(H,70,79)(H2,71,72,73,81)/t46-,50+,54-/m1/s1

Standard InChI Key: ZZTQRYLFICICHD-XAJGXQBMSA-N

Molfile:

 
     RDKit          2D

 85 93  0  0  0  0  0  0  0  0999 V2000
    4.9453   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -1.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -2.5521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457   -2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745   -2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363   -3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460   -4.2183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   -5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -5.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -5.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -6.3935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477   -6.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101   -7.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -8.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531   -8.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348   -9.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3972   -9.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382  -10.4997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426  -11.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0514  -11.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470  -10.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661   -9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8541   -8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918   -7.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280   -5.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   -4.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035   -3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -1.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -2.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934    0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5452    5.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4047    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9672    9.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9845   11.2188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395   10.5995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7934   11.0565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122    9.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8661   10.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3211    9.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849    8.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0398    8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2310    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    7.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9498    6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7586    6.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0225    5.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    5.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8193    4.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0376    4.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9801    1.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5251    1.6831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1045    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3505    3.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916    3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9866    3.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406    2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995    2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    0.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844    2.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  2  0
 25 24  1  0
 25 21  2  0
 25 26  1  0
 20 27  2  0
 27 28  1  0
 28 17  2  0
 12 29  1  0
 30 29  1  0
 30 31  1  6
 32 30  1  0
 32 11  1  0
  1 33  1  0
 34 33  1  0
 38 37  1  0
 39 34  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 42 35  1  0
 43 36  2  0
 43 35  1  0
 44 43  1  0
 44 38  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 37 47  1  0
 49 48  2  0
 56 55  1  0
 56 54  1  0
 56 53  1  0
 57 56  1  0
 52 57  2  0
 59 58  1  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 52  1  0
 63 62  1  0
 64 63  1  0
 64 51  2  0
 65 64  1  0
 66 65  1  0
 66 50  1  0
 67 66  1  0
 68 67  2  0
 69 68  1  0
 50 69  2  0
 70 71  1  0
 72 71  1  0
 73 72  2  0
 74 73  1  0
 69 74  1  0
 75 74  2  0
 76 75  1  0
 77 76  2  0
 72 77  1  0
 77 78  1  0
 78 70  2  0
 78 79  1  0
 81 80  2  0
 79 81  1  0
 81 82  1  0
 82 49  1  0
 83 82  2  0
 84 83  1  0
 85 84  2  0
 48 85  1  0
 85 47  1  0
M  END

Associated Targets(Human)

HGC-27 (1452 Activities)

Explore this target

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

HEK-293T (167025 Activities)

Explore this target

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

HUVEC (11049 Activities)

Explore this target

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

GES1 (603 Activities)

Explore this target

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: 1186.38	Molecular Weight (Monoisotopic): 1185.5194	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. Wang XR, Wang S, Mu HX, Xu KY, Wang XT, Shi JT, Cui QH, Zhang LW, Chen SW.. (2022) Discovery of novel VEGFR-2-PROTAC degraders based on the localization of lysine residues via recruiting VHL for the treatment of gastric cancer., 244 [PMID:36242985] [10.1016/j.ejmech.2022.114821]

(2S,4R)-1-((S)-3,3-Dimethyl-2-(8-(4-(4-((6-(1-(2-((4-methyl-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)-1H-pyrazol-4-yl)-1H-indazol-3-yl)carbamoyl)phenyl)piperazin-1-yl)-6-oxooctanamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source