ID: ALA1725082

Max Phase: Preclinical

Molecular Formula: C12H17N3O3S

Molecular Weight: 283.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)N1CCN(C(=O)Nc2ccccc2)CC1

Standard InChI:  InChI=1S/C12H17N3O3S/c1-19(17,18)15-9-7-14(8-10-15)12(16)13-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,16)

Standard InChI Key:  NCKXLZQKJBRWAO-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: 283.35

Molecular Weight (Monoisotopic): 283.0991

AlogP: 0.80

#Rotatable Bonds: 2

Polar Surface Area: 69.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.41

CX Basic pKa:

CX LogP: -0.11

CX LogD: -0.11

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 

2. Anglin J, Zavareh RB, Sander PN, Haldar D, Mullarky E, Cantley LC, Kimmelman AC, Lyssiotis CA, Lairson LL..  (2018)  Discovery and optimization of aspartate aminotransferase 1 inhibitors to target redox balance in pancreatic ductal adenocarcinoma.,  28  (16): [PMID:29731362] [10.1016/j.bmcl.2018.04.061]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays