N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]pyridine-3-carboxamide

ID: ALA5285745

Chembl Id: CHEMBL5285745

Max Phase: Preclinical

Molecular Formula: C14H11N5O4S

Molecular Weight: 345.34

Names and Identifiers

Canonical SMILES:  O=C(NCCSc1ccc([N+](=O)[O-])c2nonc12)c1cccnc1

Standard InChI:  InChI=1S/C14H11N5O4S/c20-14(9-2-1-5-15-8-9)16-6-7-24-11-4-3-10(19(21)22)12-13(11)18-23-17-12/h1-5,8H,6-7H2,(H,16,20)

Standard InChI Key:  NCGSFQLTACKSEE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285745

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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: 345.34

Molecular Weight (Monoisotopic): 345.0532

AlogP: 2.05

#Rotatable Bonds: 6

Polar Surface Area: 124.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 3.62

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.31

Np Likeness Score: -2.00

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature