(S)-N-(3-(furan-2-yl)-3-phenylpropyl)-N-(4-methoxybenzyl)furan-3-carboxamide

ID: ALA606173

PubChem CID: 2185920

Max Phase: Preclinical

Molecular Formula: C26H25NO4

Molecular Weight: 415.49

Molecule Type: Small molecule

Names and Identifiers

Synonyms: ZINC 02826899 | CHEMBL606173|ZINC 02826899|BDBM50481406

Canonical SMILES:  COc1ccc(CN(CC[C@@H](c2ccccc2)c2ccco2)C(=O)c2ccoc2)cc1

Standard InChI:  InChI=1S/C26H25NO4/c1-29-23-11-9-20(10-12-23)18-27(26(28)22-14-17-30-19-22)15-13-24(25-8-5-16-31-25)21-6-3-2-4-7-21/h2-12,14,16-17,19,24H,13,15,18H2,1H3/t24-/m0/s1

Standard InChI Key:  KKPUZWPGDJLPSY-DEOSSOPVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA606173

   N-[(3S)-3-(furan-2-yl)-3-phenylpropyl]-N-[(4-methoxyphenyl)methyl]furan-3-carboxamide

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: 415.49

Molecular Weight (Monoisotopic): 415.1784

AlogP: 5.75

#Rotatable Bonds: 9

Polar Surface Area: 55.82

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.98

References

1. Podvinec M, Lim SP, Schmidt T, Scarsi M, Wen D, Sonntag LS, Sanschagrin P, Shenkin PS, Schwede T..  (2010)  Novel inhibitors of dengue virus methyltransferase: discovery by in vitro-driven virtual screening on a desktop computer grid.,  53  (4): [PMID:20108931] [10.1021/jm900776m]

Source

Source(1):

• Scientific Literature