(R)-1-(2-acrylamidophenyl)-3-(3,4-dimethoxyphenyl)propyl (S)-1-(2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxylate

ID: ALA4757101

PubChem CID: 162657045

Max Phase: Preclinical

Molecular Formula: C36H42N2O9

Molecular Weight: 646.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccccc1[C@@H](CCc1ccc(OC)c(OC)c1)OC(=O)[C@@H]1CCCCN1C(=O)c1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C36H42N2O9/c1-7-33(39)37-26-13-9-8-12-25(26)28(17-15-23-16-18-29(42-2)30(20-23)43-3)47-36(41)27-14-10-11-19-38(27)35(40)24-21-31(44-4)34(46-6)32(22-24)45-5/h7-9,12-13,16,18,20-22,27-28H,1,10-11,14-15,17,19H2,2-6H3,(H,37,39)/t27-,28+/m0/s1

Standard InChI Key:  ZIYCVIRVCHVKKK-WUFINQPMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4757101

   ---

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: 646.74

Molecular Weight (Monoisotopic): 646.2890

AlogP: 5.77

#Rotatable Bonds: 14

Polar Surface Area: 121.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.97

CX Basic pKa: ┄

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.17

Np Likeness Score: -0.31

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