2-(tert-Butoxy)-2-(2',3,3'',4,4'',5'-hexamethyl-6'-(methylsulfonamido)-[1,1':3',1''-terphenyl]-4'-yl)acetic acid

ID: ALA4789654

PubChem CID: 86575487

Max Phase: Preclinical

Molecular Formula: C31H39NO5S

Molecular Weight: 537.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C

Standard InChI:  InChI=1S/C31H39NO5S/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(32-38(10,35)36)22(6)27(25)29(30(33)34)37-31(7,8)9/h11-16,29,32H,1-10H3,(H,33,34)

Standard InChI Key:  JVUBWYPTOLGHJT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4789654

   2-[2,4-Bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid

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: 537.72

Molecular Weight (Monoisotopic): 537.2549

AlogP: 7.18

#Rotatable Bonds: 7

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.01

CX Basic pKa: ┄

CX LogP: 7.34

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -0.34

References

1. Sugiyama S,Iwaki T,Tamura Y,Tomita K,Matsuoka E,Arita S,Seki T,Yoshinaga T,Kawasuji T.  (2020)  Discovery of novel integrase-LEDGF/p75 allosteric inhibitors based on a benzene scaffold.,  28  (17): [PMID:32773094] [10.1016/j.bmc.2020.115643]

Source

Source(1):

• Scientific Literature