(R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl (S)-1-(4-acrylamido-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate

ID: ALA4756691

PubChem CID: 162655660

Max Phase: Preclinical

Molecular Formula: C31H40N2O6

Molecular Weight: 536.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1

Standard InChI:  InChI=1S/C31H40N2O6/c1-6-28(34)32-21-31(2,3)30(36)33-19-11-10-14-24(33)29(35)39-25(23-12-8-7-9-13-23)17-15-22-16-18-26(37-4)27(20-22)38-5/h6-9,12-13,16,18,20,24-25H,1,10-11,14-15,17,19,21H2,2-5H3,(H,32,34)/t24-,25+/m0/s1

Standard InChI Key:  SSJVGSYCCVIXJC-LOSJGSFVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756691

   ---

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: 536.67

Molecular Weight (Monoisotopic): 536.2886

AlogP: 4.63

#Rotatable Bonds: 12

Polar Surface Area: 94.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -0.15

References

1. Atack TC,Raymond DD,Blomquist CA,Pasaje CF,McCarren PR,Moroco J,Befekadu HB,Robinson FP,Pal D,Esherick LY,Ianari A,Niles JC,Sellers WR.  (2020)  Targeted Covalent Inhibition of Plasmodium FK506 Binding Protein 35.,  11  (11): [PMID:33209191] [10.1021/acsmedchemlett.0c00272]

Source

Source(1):

• Scientific Literature