3-(3-(3-(6-(4-(4-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-6-morpholino-1,3,5-triazin-2-yl)piperazin-1-yl)-6-oxohexylamino)-N-methylpropylsulfonamido)benzyl)-4-methyl-2-oxo-2H-chromen-7-yl dimethylcarbamate

ID: ALA3400291

Chembl Id: CHEMBL3400291

PubChem CID: 85469442

Max Phase: Preclinical

Molecular Formula: C49H59F2N11O8S

Molecular Weight: 1000.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(c4nc(N5CCOCC5)nc(-n5c(C(F)F)nc6ccccc65)n4)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12

Standard InChI:  InChI=1S/C49H59F2N11O8S/c1-33-37-18-17-36(69-49(65)57(2)3)32-41(37)70-45(64)38(33)31-34-12-10-13-35(30-34)58(4)71(66,67)29-11-20-52-19-9-5-6-16-42(63)59-21-23-60(24-22-59)46-54-47(61-25-27-68-28-26-61)56-48(55-46)62-40-15-8-7-14-39(40)53-44(62)43(50)51/h7-8,10,12-15,17-18,30,32,43,52H,5-6,9,11,16,19-29,31H2,1-4H3

Standard InChI Key:  KYJAPJCTKKWSCJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3400291

   [3-[[3-[3-[[6-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-6-oxohexyl]amino]propylsulfonyl-methylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1000.14

Molecular Weight (Monoisotopic): 999.4237

AlogP:

#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. Van Dort ME, Galbán S, Wang H, Sebolt-Leopold J, Whitehead C, Hong H, Rehemtulla A, Ross BD..  (2015)  Dual inhibition of allosteric mitogen-activated protein kinase (MEK) and phosphatidylinositol 3-kinase (PI3K) oncogenic targets with a bifunctional inhibitor.,  23  (7): [PMID:25766633] [10.1016/j.bmc.2015.02.053]

2. Wang Y, Tortorella M..  (2022)  Molecular design of dual inhibitors of PI3K and potential molecular target of cancer for its treatment: A review.,  228  [PMID:34894440] [10.1016/j.ejmech.2021.114039]

Source

Source(1):

• Scientific Literature