3-(3,4,5-trimethoxyphenyl)propyl(S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

ID: ALA5280097

Max Phase: Preclinical

Molecular Formula: C25H37NO7

Molecular Weight: 463.57

Names and Identifiers

Canonical SMILES:  CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C25H37NO7/c1-7-25(2,3)22(27)23(28)26-13-9-8-12-18(26)24(29)33-14-10-11-17-15-19(30-4)21(32-6)20(16-17)31-5/h15-16,18H,7-14H2,1-6H3/t18-/m0/s1

Standard InChI Key:  OHKQPFRKBBIWTC-SFHVURJKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280097

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 463.57

Molecular Weight (Monoisotopic): 463.2570

AlogP: 3.57

#Rotatable Bonds: 11

Polar Surface Area: 91.37

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -0.11

References

1. Dunyak BM, Gestwicki JE..  (2016)  Peptidyl-Proline Isomerases (PPIases): Targets for Natural Products and Natural Product-Inspired Compounds.,  59  (21): [PMID:27409354] [10.1021/acs.jmedchem.6b00411]

Source

Source(1):

• Scientific Literature