ID: ALA4217246

Max Phase: Preclinical

Molecular Formula: C21H20N6O3S

Molecular Weight: 436.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSC1=NC2C(N(C)C(=O)N2c2ccccc2)N1/N=C/C=C/c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C21H20N6O3S/c1-24-19-18(25(21(24)28)16-11-4-3-5-12-16)23-20(31-2)26(19)22-14-8-10-15-9-6-7-13-17(15)27(29)30/h3-14,18-19H,1-2H3/b10-8+,22-14+

Standard InChI Key:  QHADGTJMAAEEKC-ONRJMHNSSA-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: 436.50

Molecular Weight (Monoisotopic): 436.1318

AlogP: 3.85

#Rotatable Bonds: 5

Polar Surface Area: 94.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.42

CX Basic pKa: 2.23

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -1.03

References

1. Gazieva GA, Anikina LV, Nechaeva TV, Pukhov SA, Karpova TB, Popkov SV, Nelyubina YV, Kolotyrkina NG, Kravchenko AN..  (2017)  Synthesis and biological evaluation of new substituted thioglycolurils, their analogues and derivatives.,  140  [PMID:28923382] [10.1016/j.ejmech.2017.09.009]

Source

Source(1):

• Scientific Literature