N-(6-(2-(7-(dimethylamino)-2-oxo-2H-chromen-4-yl)acetamido)hexyl)-3-(5,7,12,13-tetraoxo-5,7,12,13-tetrahydrodinaphtho2.3-b:2',3'-dthiophen-3-yl)propanamide

ID: ALA4463333

Chembl Id: CHEMBL4463333

PubChem CID: 90026506

Max Phase: Preclinical

Molecular Formula: C42H37N3O8S

Molecular Weight: 743.84

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2c(CC(=O)NCCCCCCNC(=O)CCc3ccc4c(=O)c5c(sc6c(=O)c7ccccc7c(=O)c65)c(=O)c4c3)cc(=O)oc2c1

Standard InChI:  InChI=1S/C42H37N3O8S/c1-45(2)25-13-15-26-24(21-34(48)53-31(26)22-25)20-33(47)44-18-8-4-3-7-17-43-32(46)16-12-23-11-14-29-30(19-23)40(52)42-36(38(29)50)35-37(49)27-9-5-6-10-28(27)39(51)41(35)54-42/h5-6,9-11,13-15,19,21-22H,3-4,7-8,12,16-18,20H2,1-2H3,(H,43,46)(H,44,47)

Standard InChI Key:  ZCKWPFLJVCYWGT-UHFFFAOYSA-N

Associated Targets(Human)

HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DCD Tbio Dermcidin (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 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: 743.84Molecular Weight (Monoisotopic): 743.2301AlogP: 4.82#Rotatable Bonds: 13
Polar Surface Area: 159.93Molecular Species: NEUTRALHBA: 10HBD: 2
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 3.36CX LogP: 5.44CX LogD: 5.44
Aromatic Rings: 7Heavy Atoms: 54QED Weighted: 0.12Np Likeness Score: -0.34

References

1.  (2016)  Seriniquinones, melanoma-specific anticancer agents, 

Source