ID: ALA1345229

Max Phase: Preclinical

Molecular Formula: C13H17NO3S

Molecular Weight: 267.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCN(C(=O)c2scc3c2OCCO3)CC1

Standard InChI:  InChI=1S/C13H17NO3S/c1-9-2-4-14(5-3-9)13(15)12-11-10(8-18-12)16-6-7-17-11/h8-9H,2-7H2,1H3

Standard InChI Key:  DDRLGEHQIRZJQA-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: 267.35

Molecular Weight (Monoisotopic): 267.0929

AlogP: 2.39

#Rotatable Bonds: 1

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• PubChem BioAssays
• AstraZeneca Deposited Data