(S)-2-(4-methoxyphenyl)-1-((5-(2-nitrophenyl)furan-2-yl)methyl)pyrrolidine

ID: ALA5276831

Chembl Id: CHEMBL5276831

Max Phase: Preclinical

Molecular Formula: C22H22N2O4

Molecular Weight: 378.43

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@H]2CCCN2Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1

Standard InChI:  InChI=1S/C22H22N2O4/c1-27-17-10-8-16(9-11-17)20-7-4-14-23(20)15-18-12-13-22(28-18)19-5-2-3-6-21(19)24(25)26/h2-3,5-6,8-13,20H,4,7,14-15H2,1H3/t20-/m0/s1

Standard InChI Key:  RBVNERPDMZVXIP-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA5276831

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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: 378.43

Molecular Weight (Monoisotopic): 378.1580

AlogP: 5.20

#Rotatable Bonds: 6

Polar Surface Area: 68.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.24

CX LogP: 4.51

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.16

References

1. Zheng J, Chen D, Xu J, Ding X, Wu Y, Shen HC, Tan X..  (2021)  Small molecule approaches to treat autoimmune and inflammatory diseases (Part III): Targeting cytokines and cytokine receptor complexes.,  48  [PMID:34214508] [10.1016/j.bmcl.2021.128229]

Source

Source(1):

• Scientific Literature