ID: ALA4792093

Max Phase: Preclinical

Molecular Formula: C10H14N6O2S

Molecular Weight: 282.33

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1

Standard InChI:  InChI=1S/C10H14N6O2S/c1-19(17,18)15-6-4-14(5-7-15)10-3-2-9-12-11-8-16(9)13-10/h2-3,8H,4-7H2,1H3

Standard InChI Key:  UNYVOSROGSXTRY-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: 282.33

Molecular Weight (Monoisotopic): 282.0899

AlogP: -0.79

#Rotatable Bonds: 2

Polar Surface Area: 83.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.45

CX LogP: -1.04

CX LogD: -1.04

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -3.14

References

1. Schade M,Merla B,Lesch B,Wagener M,Timmermanns S,Pletinckx K,Hertrampf T.  (2020)  Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.,  63  (20.0): [PMID:32880457] [10.1021/acs.jmedchem.0c00949]

2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L..  (2022)  Fragment-to-Lead Medicinal Chemistry Publications in 2020.,  65  (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803]

Source

Source(1):

• Scientific Literature