3-(Pyridin-3-yl)propyl 1-(2-(6-methoxynaphthalen-2-yl)propanoyl)pyrrolidine-2-carboxylate

ID: ALA2262370

PubChem CID: 76315747

Max Phase: Preclinical

Molecular Formula: C27H30N2O4

Molecular Weight: 446.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2cc(C(C)C(=O)N3CCCC3C(=O)OCCCc3cccnc3)ccc2c1

Standard InChI:  InChI=1S/C27H30N2O4/c1-19(21-9-10-23-17-24(32-2)12-11-22(23)16-21)26(30)29-14-4-8-25(29)27(31)33-15-5-7-20-6-3-13-28-18-20/h3,6,9-13,16-19,25H,4-5,7-8,14-15H2,1-2H3

Standard InChI Key:  SIFGGZSMLIDCCD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2262370

   3-Pyridin-3-ylpropyl 1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 446.55

Molecular Weight (Monoisotopic): 446.2206

AlogP: 4.51

#Rotatable Bonds: 8

Polar Surface Area: 68.73

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.93

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.62

References

1. Doulgkeris CM, Siskou IC, Xanthopoulou N, Lagouri V, Kravaritou C, Eleftheriou P, Kourounakis PN, Rekka EA.  (2012)  Compounds against inflammation and oxidative insult as potential agents for neurodegenerative disorders,  21  (9): [10.1007/s00044-011-9726-x]

Source

Source(1):

• Scientific Literature