N-((1-cyclohexyl-1H-tetrazol-5-yl)(5-methyl-1,2,3-thiadiazol-4-yl)methyl)-4-nitroaniline

ID: ALA4455131

Chembl Id: CHEMBL4455131

PubChem CID: 155524552

Max Phase: Preclinical

Molecular Formula: C17H20N8O2S

Molecular Weight: 400.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1snnc1C(Nc1ccc([N+](=O)[O-])cc1)c1nnnn1C1CCCCC1

Standard InChI:  InChI=1S/C17H20N8O2S/c1-11-15(19-23-28-11)16(18-12-7-9-14(10-8-12)25(26)27)17-20-21-22-24(17)13-5-3-2-4-6-13/h7-10,13,16,18H,2-6H2,1H3

Standard InChI Key:  CPACLUVGELZWEK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4455131

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.47

Molecular Weight (Monoisotopic): 400.1430

AlogP: 3.45

#Rotatable Bonds: 6

Polar Surface Area: 124.55

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.02

CX Basic pKa: 0.33

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -2.16

References

1. Wang SQ, Wang YF, Xu Z..  (2019)  Tetrazole hybrids and their antifungal activities.,  170  [PMID:30904780] [10.1016/j.ejmech.2019.03.023]

Source

Source(1):

• Scientific Literature