ID: ALA5085540

Max Phase: Preclinical

Molecular Formula: C42H59N7O9S3

Molecular Weight: 902.17

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc32)CC1

Standard InChI:  InChI=1S/C42H59N7O9S3/c1-61(53,54)48-15-11-32(12-16-48)49-27-34(29-5-4-6-30(25-29)41(43)59)33-10-9-31(26-36(33)49)45-39(51)13-17-55-19-21-57-23-24-58-22-20-56-18-14-44-38(50)8-3-2-7-37-40-35(28-60-37)46-42(52)47-40/h4-6,9-10,25-27,32,35,37,40H,2-3,7-8,11-24,28H2,1H3,(H2,43,59)(H,44,50)(H,45,51)(H2,46,47,52)/t35-,37-,40-/m0/s1

Standard InChI Key:  PRINSBOFLYBYPO-CNACKESASA-N

Associated Targets(Human)

Histone-lysine N-methyltransferase ASH1L 468 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: 902.17Molecular Weight (Monoisotopic): 901.3536AlogP: 3.78#Rotatable Bonds: 25
Polar Surface Area: 204.58Molecular Species: NEUTRALHBA: 12HBD: 5
#RO5 Violations: 2HBA (Lipinski): 16HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.59CX Basic pKa: CX LogP: 1.16CX LogD: 1.16
Aromatic Rings: 3Heavy Atoms: 61QED Weighted: 0.05Np Likeness Score: -1.11

References

1.  (2020)  Ash1l inhibitors and methods of treatment therewith, 

Source