2-[[4-[[4-[2-(Difluoromethyl)-4-methoxy-1H-benzimidazol-1-yl]-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]-1-piperidinyl]sulfonyl]-N,N-dimethylethanamine

ID: ALA4533703

PubChem CID: 46918131

Max Phase: Preclinical

Molecular Formula: C25H34F2N8O5S

Molecular Weight: 596.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2c1nc(C(F)F)n2-c1nc(OC2CCN(S(=O)(=O)CCN(C)C)CC2)nc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C25H34F2N8O5S/c1-32(2)13-16-41(36,37)34-9-7-17(8-10-34)40-25-30-23(33-11-14-39-15-12-33)29-24(31-25)35-18-5-4-6-19(38-3)20(18)28-22(35)21(26)27/h4-6,17,21H,7-16H2,1-3H3

Standard InChI Key:  HEYFQYABRWTUPK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533703

   2-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]sulfonyl-N,N-dimethylethanamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 596.66

Molecular Weight (Monoisotopic): 596.2341

AlogP: 1.73

#Rotatable Bonds: 10

Polar Surface Area: 128.04

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.20

CX LogP: 2.09

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.34

Np Likeness Score: -1.35

References

1. Giddens AC, Gamage SA, Kendall JD, Lee WJ, Baguley BC, Buchanan CM, Jamieson SMF, Dickson JMJ, Shepherd PR, Denny WA, Rewcastle GW..  (2019)  Synthesis and biological evaluation of solubilized sulfonamide analogues of the phosphatidylinositol 3-kinase inhibitor ZSTK474.,  27  (8): [PMID:30850264] [10.1016/j.bmc.2019.02.050]

Source

Source(1):

• Scientific Literature