ID: ALA4063466

Max Phase: Preclinical

Molecular Formula: C22H22N4O6S2

Molecular Weight: 502.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1

Standard InChI:  InChI=1S/C22H22N4O6S2/c1-15(27)23-17-7-11-19(12-8-17)33(29,30)25-21-5-3-4-6-22(21)26-34(31,32)20-13-9-18(10-14-20)24-16(2)28/h3-14,25-26H,1-2H3,(H,23,27)(H,24,28)

Standard InChI Key:  OCPKOPHWUIZPTB-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: 502.57

Molecular Weight (Monoisotopic): 502.0981

AlogP: 3.21

#Rotatable Bonds: 8

Polar Surface Area: 150.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.23

CX Basic pKa:

CX LogP: 1.42

CX LogD: 0.96

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.02

References

1. Schillaci D, Spanò V, Parrino B, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G, Cascioferro S..  (2017)  Pharmaceutical Approaches to Target Antibiotic Resistance Mechanisms.,  60  (20): [PMID:28594170] [10.1021/acs.jmedchem.7b00215]

2. Lorenz DA, Kaur T, Kerk SA, Gallagher EE, Sandoval J, Garner AL..  (2018)  Expansion of cat-ELCCA for the Discovery of Small Molecule Inhibitors of the Pre-let-7-Lin28 RNA-Protein Interaction.,  9  (6): [PMID:29937975] [10.1021/acsmedchemlett.8b00126]

Source

Source(1):

• Scientific Literature