N1-(4-(3-(3-(2-(5-(5-(5-(4-(2-(5-(5-(5-(3-(dimethylamino)propylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-imidazol-4-ylamino)-4-oxobutylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-imidazol-4-ylamino)-3-oxopropylamino)-3-oxopropylcarbamoyl)phenyl)-N8-hydroxyoctanediamide

ID: ALA2396901

Chembl Id: CHEMBL2396901

PubChem CID: 72734542

Max Phase: Preclinical

Molecular Formula: C76H95N25O15

Molecular Weight: 1598.76

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C

Standard InChI:  InChI=1S/C76H95N25O15/c1-93(2)30-16-27-79-70(109)54-32-48(38-95(54)4)83-72(111)56-34-50(40-97(56)6)85-73(112)57-35-51(41-98(57)7)86-75(114)66-90-59(43-100(66)9)88-63(104)19-15-26-78-69(108)53-31-47(37-94(53)3)82-71(110)55-33-49(39-96(55)5)84-74(113)58-36-52(42-99(58)8)87-76(115)67-91-60(44-101(67)10)89-64(105)25-28-77-61(102)24-29-80-68(107)45-20-22-46(23-21-45)81-62(103)17-13-11-12-14-18-65(106)92-116/h20-23,31-44,116H,11-19,24-30H2,1-10H3,(H,77,102)(H,78,108)(H,79,109)(H,80,107)(H,81,103)(H,82,110)(H,83,111)(H,84,113)(H,85,112)(H,86,114)(H,87,115)(H,88,104)(H,89,105)(H,92,106)

Standard InChI Key:  YYAUOTPHWZKVPU-UHFFFAOYSA-N

Associated Targets(Human)

HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hdac8 Histone deacetylase 8 (41 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MEF (1005 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

Calculated Properties

Molecular Weight: 1598.76Molecular Weight (Monoisotopic): 1597.7439AlogP: #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. Saha A, Pandian GN, Sato S, Taniguchi J, Hashiya K, Bando T, Sugiyama H..  (2013)  Synthesis and biological evaluation of a targeted DNA-binding transcriptional activator with HDAC8 inhibitory activity.,  21  (14): [PMID:23719282] [10.1016/j.bmc.2013.05.002]

Source