2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-(((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid

ID: ALA4790194

PubChem CID: 162668948

Max Phase: Preclinical

Molecular Formula: C31H41NO8

Molecular Weight: 555.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1

Standard InChI:  InChI=1S/C31H41NO8/c1-6-31(2,3)30(36)32-17-8-7-12-24(32)29(35)40-25(22-10-9-11-23(19-22)39-20-28(33)34)15-13-21-14-16-26(37-4)27(18-21)38-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,33,34)/t24-,25+/m0/s1

Standard InChI Key:  DKFVOLBIGMYOBX-LOSJGSFVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4790194

   ---

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: 555.67

Molecular Weight (Monoisotopic): 555.2832

AlogP: 5.20

#Rotatable Bonds: 13

Polar Surface Area: 111.60

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.44

CX Basic pKa: 0.01

CX LogP: 5.59

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.34

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