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Compounds
ALA2203698

2-chlorobenzyl 4-((2R,5S,8S,11S,14R)-11,14-dibenzyl-8-(6,22-dioxo-26-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-9,12,15,18-tetraoxa-5,21-diazahexacosyl)-5-isopropyl-13-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)butylcarbamate

ID: ALA2203698

Chembl Id: CHEMBL2203698

PubChem CID: 71450367

Max Phase: Preclinical

Molecular Formula: C65H93ClN10O14S

Molecular Weight: 1306.04

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2Cl)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC1=O

Standard InChI: InChI=1S/C65H93ClN10O14S/c1-44(2)57-62(82)71-49(24-14-16-29-67-56(78)28-32-86-34-36-88-38-39-89-37-35-87-33-31-68-55(77)27-13-12-26-54-58-52(43-91-54)73-64(84)75-58)59(79)72-51(40-45-18-6-4-7-19-45)63(83)76(3)53(41-46-20-8-5-9-21-46)61(81)70-50(60(80)74-57)25-15-17-30-69-65(85)90-42-47-22-10-11-23-48(47)66/h4-11,18-23,44,49-54,57-58H,12-17,24-43H2,1-3H3,(H,67,78)(H,68,77)(H,69,85)(H,70,81)(H,71,82)(H,72,79)(H,74,80)(H2,73,75,84)/t49-,50+,51-,52-,53+,54-,57-,58-/m0/s1

Standard InChI Key: YWIHTEQIYXDJIM-QRPOIMMRSA-N

Alternative Forms

Parent:

ALA2203698
(2-chlorophenyl)methyl N-[4-[(2R,5S,8S,11S,14R)-8-[4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11,14-dibenzyl-13-methyl-3,6,9,12,15-pentaoxo-5-p

Associated Targets(Human)

HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)

Discover Target: HSP90AA1

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

GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)

Discover Target: GAPDH

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

MYH9 Tbio Myosin-9 (4 Activities)

Discover Target: MYH9

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: 1306.04	Molecular Weight (Monoisotopic): 1304.6282	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. Ramsey DM, McConnell JR, Alexander LD, Tanaka KW, Vera CM, McAlpine SR.. (2012) An Hsp90 modulator that exhibits a unique mechanistic profile., 22 (9): [PMID:22480433] [10.1016/j.bmcl.2012.03.012]

Source

Source(1):

Scientific Literature