ID: ALA3288597

Max Phase: Preclinical

Molecular Formula: C17H9N5O5S2

Molecular Weight: 427.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/SC(=S)N(NC(=O)c2cccnc2)C1=O

Standard InChI:  InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-

Standard InChI Key:  HNYOSXJYDRLFAL-SEYXRHQNSA-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: 427.42

Molecular Weight (Monoisotopic): 427.0045

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 134.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.35

CX Basic pKa: 3.54

CX LogP: 1.68

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: -1.77

References

1. Simčič M, Pureber K, Kristan K, Urleb U, Kocjan D, Grdadolnik SG..  (2014)  A novel 2-oxoindolinylidene inhibitor of bacterial MurD ligase: Enzyme kinetics, protein-inhibitor binding by NMR and a molecular dynamics study.,  83  [PMID:24952377] [10.1016/j.ejmech.2014.06.021]

Source

Source(1):

• Scientific Literature