(E/Z)-N-(4-((4-(2-(((2R,5S,8S,11S,14S,17S,23S,26S,29S,32S)-17-ethyl-14-((1R,2R,E)-1-hydroxy-2-methylhex-4-enyl)-5,8,23,29-tetraisobutyl-11,26-diisopropyl-4,7,10,13,19,22,28,32-octamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)methoxy)acetamido)phenyl)diazenyl)phenyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA1213210

Max Phase: Preclinical

Molecular Formula: C86H137N17O16S

Molecular Weight: 1697.21

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(N=Nc3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

Standard InChI: InChI=1S/C86H137N17O16S/c1-24-26-29-54(15)75(107)74-79(111)90-60(25-2)80(112)97(17)44-70(106)98(18)63(40-48(3)4)78(110)93-71(52(11)12)84(116)99(19)64(41-49(5)6)77(109)87-55(16)76(108)91-61(81(113)100(20)65(42-50(7)8)82(114)101(21)66(43-51(9)10)83(115)102(22)73(53(13)14)85(117)103(74)23)45-119-46-69(105)89-57-34-38-59(39-35-57)96-95-58-36-32-56(33-37-58)88-68(104)31-28-27-30-67-72-62(47-120-67)92-86(118)94-72/h24,26,32-39,48-55,60-67,71-75,107H,25,27-31,40-47H2,1-23H3,(H,87,109)(H,88,104)(H,89,105)(H,90,111)(H,91,108)(H,93,110)(H2,92,94,118)/b26-24+,96-95?/t54-,55+,60+,61-,62+,63+,64+,65+,66+,67+,71+,72+,73+,74+,75-/m1/s1

Standard InChI Key: DRYOHQIGNKGEAS-STSUPSDUSA-N

Molfile:

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M  END

Associated Targets(Human)

PPP3CA Tchem Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform (1831 Activities)

Discover Target: PPP3CA

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

PBMC (10003 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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1697.21	Molecular Weight (Monoisotopic): 1696.0150	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: ┄

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source