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

ID: ALA4790357

PubChem CID: 90377410

Max Phase: Preclinical

Molecular Formula: C33H41NO4

Molecular Weight: 515.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1

Standard InChI:  InChI=1S/C33H41NO4/c1-11-26(35)34-30-23(7)29(31(32(36)37)38-33(8,9)10)27(24-14-12-18(2)20(4)16-24)22(6)28(30)25-15-13-19(3)21(5)17-25/h12-17,31H,11H2,1-10H3,(H,34,35)(H,36,37)

Standard InChI Key:  ZTNLJGNYHYSPNF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4790357

   2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]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: 515.69

Molecular Weight (Monoisotopic): 515.3036

AlogP: 8.16

#Rotatable Bonds: 7

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.27

CX Basic pKa: ┄

CX LogP: 8.91

CX LogD: 5.92

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