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

ID: ALA5279743

Max Phase: Preclinical

Molecular Formula: C64H74F3N13O8S

Molecular Weight: 1242.44

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(NC(=O)CCCCC(=O)N6CCN(CCCCC(=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/C64H74F3N13O8S/c1-39-13-21-47(31-50(39)64(65,66)67)72-55(84)37-79-35-45(34-70-79)44-20-24-49-51(30-44)75-76-59(49)74-60(86)43-18-22-46(23-19-43)71-53(82)10-6-7-12-56(85)78-28-26-77(27-29-78)25-9-8-11-54(83)73-58(63(3,4)5)62(88)80-36-48(81)32-52(80)61(87)68-33-41-14-16-42(17-15-41)57-40(2)69-38-89-57/h13-24,30-31,34-35,38,48,52,58,81H,6-12,25-29,32-33,36-37H2,1-5H3,(H,68,87)(H,71,82)(H,72,84)(H,73,83)(H2,74,75,76,86)/t48-,52+,58-/m1/s1

Standard InChI Key: CYKIHYPQZUDKDD-PZCJAATJSA-N

Molfile:

 
     RDKit          2D

 89 97  0  0  0  0  0  0  0  0999 V2000
   -3.0351   -5.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -6.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -5.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -6.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -5.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -5.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -4.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -4.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -3.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -3.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -2.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -3.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -3.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048   -2.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7595   -3.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059   -4.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5206   -4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9495   -4.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6638   -4.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6635   -5.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489   -6.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2346   -5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779   -6.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1316   -5.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6834   -6.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   -7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4638   -7.0255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3034   -5.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -4.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -1.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -4.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -5.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -4.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -4.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2278   -4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126   -4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6254   -4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4537   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8513   -2.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4641   -2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2712   -2.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6834   -1.8476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1312   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3777   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7100   -1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7960   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5495    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6355    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0222    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3575    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9448    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1198    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7076    2.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7071    3.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1193    4.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7066    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188    5.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7061    6.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2934    7.1970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8811    6.4823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1183    7.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9438    5.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3561    6.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3566    5.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9443    4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1780    2.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3498    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2171   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8948   -1.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6689   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -3.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585   -3.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  0
 18 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 30 29  1  0
 31 30  2  0
 26 31  1  0
 29 32  1  0
 33 32  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  1  0
 33 37  1  0
 23 38  2  0
 20 39  1  6
 17 40  2  0
 16 41  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 14 45  2  0
 46  1  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  2  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 57 58  2  0
 58 59  1  0
 60 59  1  0
 60 61  1  0
 61 57  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 65 64  1  0
 66 65  2  0
 67 66  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 75 77  1  0
 75 78  1  0
 74 79  1  0
 79 80  1  0
 79 81  2  0
 81 82  1  0
 82 72  2  0
 83 67  1  0
 84 83  2  0
 65 84  1  0
 85 60  2  0
 64 85  1  0
 55 86  2  0
 87 54  2  0
 88 87  1  0
 51 88  2  0
 49 89  2  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

KDR Tclin VHL/Vascular endothelial growth factor receptor 2 (56 Activities)

Discover Target: KDR

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: 1242.44	Molecular Weight (Monoisotopic): 1241.5456	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-(4-(4-(6-((4-((6-(1-(2-((4-methyl-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)-1H-pyrazol-4-yl)-1H-indazol-3-yl)carbamoyl)phenyl)amino)-6-oxohexanoyl)piperazin-1-yl)pentanamido)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