2-(5-(4-Benzylpiperazin-1-yl)pentyl)-5-((3,5-dinitrobenzyl)sulfanyl)-1,3,4-oxadiazole

ID: ALA4102258

PubChem CID: 137635737

Max Phase: Preclinical

Molecular Formula: C25H30N6O5S

Molecular Weight: 526.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cc(CSc2nnc(CCCCCN3CCN(Cc4ccccc4)CC3)o2)cc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C25H30N6O5S/c32-30(33)22-15-21(16-23(17-22)31(34)35)19-37-25-27-26-24(36-25)9-5-2-6-10-28-11-13-29(14-12-28)18-20-7-3-1-4-8-20/h1,3-4,7-8,15-17H,2,5-6,9-14,18-19H2

Standard InChI Key:  RHPCYLUAGGSGMA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  CHG  4  17   1  19  -1  20   1  22  -1
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA4102258

   ---

2. Parent:

   

   ALA4102258

   ---

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: 526.62

Molecular Weight (Monoisotopic): 526.1998

AlogP: 4.71

#Rotatable Bonds: 13

Polar Surface Area: 131.68

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.30

CX LogP: 4.77

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.13

Np Likeness Score: -1.75

References

1. Roh J, Karabanovich G, Vlčková H, Carazo A, Němeček J, Sychra P, Valášková L, Pavliš O, Stolaříková J, Klimešová V, Vávrová K, Pávek P, Hrabálek A..  (2017)  Development of water-soluble 3,5-dinitrophenyl tetrazole and oxadiazole antitubercular agents.,  25  (20): [PMID:28835350] [10.1016/j.bmc.2017.08.010]

Source

Source(1):

• Scientific Literature