(6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-((1R,2R)-1-hydroxy-2-methylhex-4-enyl)-15,18,27,33-tetraisobutyl-12,30-diisopropyl-1,4,10,13,16,19,21,24,28-nonamethyl-32-thioxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decaone

ID: ALA3956665

PubChem CID: 15237197

Max Phase: Preclinical

Molecular Formula: C62H111N11O11S

Molecular Weight: 1218.70

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(=S)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](C)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/C62H111N11O11S/c1-25-27-28-40(15)52(75)51-55(78)65-43(26-2)58(80)67(18)33-48(74)68(19)45(30-35(5)6)56(85)66-49(38(11)12)61(83)69(20)44(29-34(3)4)54(77)63-41(16)53(76)64-42(17)57(79)70(21)46(31-36(7)8)59(81)71(22)47(32-37(9)10)60(82)72(23)50(39(13)14)62(84)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,78)(H,66,85)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1

Standard InChI Key: BUPXUJVGIFPXOM-CGLBZJNRSA-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

PPIA Tclin Cyclophilin A (674 Activities)

Discover Target: PPIA

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: 1218.70	Molecular Weight (Monoisotopic): 1217.8185	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: ┄

(6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-ethyl-9-((1R,2R)-1-hydroxy-2-methylhex-4-enyl)-15,18,27,33-tetraisobutyl-12,30-diisopropyl-1,4,10,13,16,19,21,24,28-nonamethyl-32-thioxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decaone

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source