2-chlorobenzyl 4-((2R,5S,8S,11S,14R)-11,14-dibenzyl-5-(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)-8-isobutyl-13-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)butylcarbamate

ID: ALA2203697

Chembl Id: CHEMBL2203697

PubChem CID: 71453993

Max Phase: Preclinical

Molecular Formula: C66H95ClN10O14S

Molecular Weight: 1320.06

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C66H95ClN10O14S/c1-45(2)40-52-62(82)74-53(41-46-18-6-4-7-19-46)64(84)77(3)55(42-47-20-8-5-9-21-47)63(83)72-51(25-15-17-30-70-66(86)91-43-48-22-10-11-23-49(48)67)60(80)71-50(61(81)73-52)24-14-16-29-68-58(79)28-32-87-34-36-89-38-39-90-37-35-88-33-31-69-57(78)27-13-12-26-56-59-54(44-92-56)75-65(85)76-59/h4-11,18-23,45,50-56,59H,12-17,24-44H2,1-3H3,(H,68,79)(H,69,78)(H,70,86)(H,71,80)(H,72,83)(H,73,81)(H,74,82)(H2,75,76,85)/t50-,51+,52-,53-,54-,55+,56-,59-/m0/s1

Standard InChI Key:  QQHMJNYWLXBPHX-AIZYYPCESA-N

Associated Targets(Human)

HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MYH9 Tbio Myosin-9 (4 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1320.06Molecular Weight (Monoisotopic): 1318.6438AlogP: #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