ID: ALA4635096

Max Phase: Preclinical

Molecular Formula: C71H87BrN11O16S+

Molecular Weight: 1462.51

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C1CCCC1

Standard InChI:  InChI=1S/C71H86BrN11O16S/c1-5-51(76-67(94)55(35-40-15-7-6-8-16-40)80-63(90)42-21-23-43(72)24-22-42)64(91)82-61(41-17-9-10-18-41)69(96)79-53(20-12-14-34-83(2,3)4)65(92)81-56(39-84)68(95)78-54(31-32-59(87)88)66(93)77-52(62(73)89)19-11-13-33-74-71(100)75-44-25-28-47(50(36-44)70(97)98)60-48-29-26-45(85)37-57(48)99-58-38-46(86)27-30-49(58)60/h6-8,15-16,21-30,36-38,41,51-56,61,84H,5,9-14,17-20,31-35,39H2,1-4H3,(H13-,73,74,75,76,77,78,79,80,81,82,85,86,87,88,89,90,91,92,93,94,95,96,97,98,100)/p+1/t51-,52-,53-,54-,55-,56-,61-/m0/s1

Standard InChI Key:  XSHXVWHTZPAYJC-TYYHSMTLSA-O

Associated Targets(Human)

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX2 Tchem Chromobox protein homolog 2 (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX4 Tchem E3 SUMO-protein ligase CBX4 (69 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX6 Tchem Chromobox protein homolog 6 (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX7 Tchem Chromobox protein homolog 7 (354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX8 Tchem Chromobox protein homolog 8 (73 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 1462.51Molecular Weight (Monoisotopic): 1460.5231AlogP: #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. Milosevich N, McFarlane J, Gignac MC, Li J, Brown TM, Wilson CR, Devorkin L, Croft CS, Hof R, Paci I, Lum JJ, Hof F..  (2020)  Pan-specific and partially selective dye-labeled peptidic inhibitors of the polycomb paralog proteins.,  28  (1): [PMID:31753799] [10.1016/j.bmc.2019.115176]

Source