ID: ALA4466295

Max Phase: Preclinical

Molecular Formula: C16H15N3O3S

Molecular Weight: 329.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)Oc1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1

Standard InChI:  InChI=1S/C16H15N3O3S/c1-10(2)21-12-7-5-11(6-8-12)14(20)17-16-19-18-15(22-16)13-4-3-9-23-13/h3-10H,1-2H3,(H,17,19,20)

Standard InChI Key:  MEECQVFAHDYNNP-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: 329.38

Molecular Weight (Monoisotopic): 329.0834

AlogP: 3.84

#Rotatable Bonds: 5

Polar Surface Area: 77.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.21

CX Basic pKa:

CX LogP: 3.15

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -2.33

References

1. Kaur J, Soto-Velasquez M, Ding Z, Ghanbarpour A, Lill MA, van Rijn RM, Watts VJ, Flaherty DP..  (2019)  Optimization of a 1,3,4-oxadiazole series for inhibition of Ca²⁺/calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain.,  162  [PMID:30472604] [10.1016/j.ejmech.2018.11.036]

Source

Source(1):

• Scientific Literature