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Compounds
ALA263816

(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32S)-29-ethyl-26-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-7,11,14,16,19,22,25,31-octamethyl-2,8,17,20-tetrakis(2-methylpropyl)-5,23-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazabicyclo[30.3.1]hexatriacontan-3,6,9,12,15,18,21,24,27,30,36-undecone

ID: ALA263816

Chembl Id: CHEMBL263816

PubChem CID: 14134547

Max Phase: Preclinical

Molecular Formula: C64H113N11O12

Molecular Weight: 1228.67

Molecule Type: Small molecule

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)[C@H]2CCCN(C2=O)[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](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/C64H113N11O12/c1-24-26-28-41(15)53(76)52-57(80)67-44(25-2)59(82)69(18)45-29-27-30-75(62(45)85)47(32-36(5)6)56(79)68-50(39(11)12)63(86)70(19)46(31-35(3)4)55(78)65-42(16)54(77)66-43(17)58(81)71(20)48(33-37(7)8)60(83)72(21)49(34-38(9)10)61(84)73(22)51(40(13)14)64(87)74(52)23/h24,26,35-53,76H,25,27-34H2,1-23H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b26-24+/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-/m1/s1

Standard InChI Key: QSIFPOPKQLQWNU-FNHUSLJPSA-N

Alternative Forms

Parent:

ALA263816
(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32S)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,11,14,16,19,22,25,31-octamethyl-2,8,17,20-tetrakis(2-methylpropyl)-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.3.1]hexatriacontane-

Associated Targets(non-human)

Tolypocladium inflatum (13 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1228.67	Molecular Weight (Monoisotopic): 1227.8570	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. Aebi JD, Guillaume D, Dunlap BE, Rich DH.. (1988) Synthesis, conformation, and immunosuppressive activity of a conformationally restricted cyclosporine lactam analogue., 31 (9): [PMID:3261799] [10.1021/jm00117a022]

Source

Source(1):

Scientific Literature