ID: ALA4104683

Max Phase: Preclinical

Molecular Formula: C16H20N6O5S

Molecular Weight: 408.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(CCCSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)CC1

Standard InChI:  InChI=1S/C16H20N6O5S/c1-19-4-6-20(7-5-19)3-2-8-28-16-18-17-15(27-16)12-9-13(21(23)24)11-14(10-12)22(25)26/h9-11H,2-8H2,1H3

Standard InChI Key:  PXWDXBKTGZLFPY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 408.44

Molecular Weight (Monoisotopic): 408.1216

AlogP: 2.28

#Rotatable Bonds: 8

Polar Surface Area: 131.68

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.97

CX LogP: 1.99

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.28

Np Likeness Score: -1.95

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