ID: ALA5087846

Max Phase: Preclinical

Molecular Formula: C42H49F2N5O3S2

Molecular Weight: 774.02

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCC(=O)Nc3ccc4c(-c5cccc(C(N)=S)c5)cn(C5CCC(F)(F)CC5)c4c3)cccc12

Standard InChI:  InChI=1S/C42H49F2N5O3S2/c1-48(2)37-16-10-15-35-33(37)14-11-17-39(35)54(51,52)46-25-8-6-4-3-5-7-18-40(50)47-31-19-20-34-36(29-12-9-13-30(26-29)41(45)53)28-49(38(34)27-31)32-21-23-42(43,44)24-22-32/h9-17,19-20,26-28,32,46H,3-8,18,21-25H2,1-2H3,(H2,45,53)(H,47,50)

Standard InChI Key:  RLRZJZMIPHMQRA-UHFFFAOYSA-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: 774.02Molecular Weight (Monoisotopic): 773.3245AlogP: 9.56#Rotatable Bonds: 16
Polar Surface Area: 109.46Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.91CX Basic pKa: 4.63CX LogP: 8.56CX LogD: 8.56
Aromatic Rings: 5Heavy Atoms: 54QED Weighted: 0.07Np Likeness Score: -0.99

References

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

Source