ID: ALA4594210

Max Phase: Preclinical

Molecular Formula: C12H16N2O3S

Molecular Weight: 268.34

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)CCN1CCNC(=O)C1c1cccs1

Standard InChI:  InChI=1S/C12H16N2O3S/c1-17-10(15)4-6-14-7-5-13-12(16)11(14)9-3-2-8-18-9/h2-3,8,11H,4-7H2,1H3,(H,13,16)

Standard InChI Key:  BWAMYMIBRPLKOJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 268.34

Molecular Weight (Monoisotopic): 268.0882

AlogP: 0.78

#Rotatable Bonds: 4

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa: 5.76

CX LogP: 0.62

CX LogD: 0.61

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: -1.49

References

1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library,  [10.6019/CHEMBL4513160]

2. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(2):

• Gates Library compound collection
• CO-ADD antimicrobial screening data