ID: ALA3818906

Max Phase: Preclinical

Molecular Formula: C17H22N2O3S

Molecular Weight: 334.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCSCC(=O)c2noc(C(C)(C)C)n2)cc1

Standard InChI:  InChI=1S/C17H22N2O3S/c1-17(2,3)16-18-15(19-22-16)14(20)11-23-10-9-12-5-7-13(21-4)8-6-12/h5-8H,9-11H2,1-4H3

Standard InChI Key:  UHRXMIQRNQXSAA-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: 334.44

Molecular Weight (Monoisotopic): 334.1351

AlogP: 3.53

#Rotatable Bonds: 7

Polar Surface Area: 65.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.36

CX Basic pKa:

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.15

References

1. Mouchlis VD, Limnios D, Kokotou MG, Barbayianni E, Kokotos G, McCammon JA, Dennis EA..  (2016)  Development of Potent and Selective Inhibitors for Group VIA Calcium-Independent Phospholipase A2 Guided by Molecular Dynamics and Structure-Activity Relationships.,  59  (9): [PMID:27087127] [10.1021/acs.jmedchem.6b00377]

2. Dedaki C, Kokotou MG, Mouchlis VD, Limnios D, Lei X, Mu CT, Ramanadham S, Magrioti V, Dennis EA, Kokotos G..  (2019)  β-Lactones: A Novel Class of Ca²⁺-Independent Phospholipase A₂ (Group VIA iPLA₂) Inhibitors with the Ability To Inhibit β-Cell Apoptosis.,  62  (6): [PMID:30798607] [10.1021/acs.jmedchem.8b01216]

Source

Source(1):

• Scientific Literature