5-((1H-indol-3-yl)methyl)-3-(5-(4-propoxyphenyl)thiophen-2-yl)-1,2,4-oxadiazole

ID: ALA3759712

PubChem CID: 127025577

Max Phase: Preclinical

Molecular Formula: C24H21N3O2S

Molecular Weight: 415.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)cc1

Standard InChI:  InChI=1S/C24H21N3O2S/c1-2-13-28-18-9-7-16(8-10-18)21-11-12-22(30-21)24-26-23(29-27-24)14-17-15-25-20-6-4-3-5-19(17)20/h3-12,15,25H,2,13-14H2,1H3

Standard InChI Key:  WRJGGYSWXOATKR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.2542   -4.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0456   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -1.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7468   -2.6774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3759712

   ---

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: 415.52

Molecular Weight (Monoisotopic): 415.1354

AlogP: 6.33

#Rotatable Bonds: 7

Polar Surface Area: 63.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.13

CX LogD: 6.13

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.26

References

1. Zhang L, Jiang CS, Gao LX, Gong JX, Wang ZH, Li JY, Li J, Li XW, Guo YW..  (2016)  Design, synthesis and in vitro activity of phidianidine B derivatives as novel PTP1B inhibitors with specific selectivity.,  26  (3): [PMID:26774579] [10.1016/j.bmcl.2015.12.097]

Source

Source(1):

• Scientific Literature