N-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1,3,4-oxadiazol-2-yl)-4-(methyl)benzamide

ID: ALA4574893

Chembl Id: CHEMBL4574893

Cas Number: 862808-15-9

PubChem CID: 4123757

Max Phase: Preclinical

Molecular Formula: C18H15N3O4

Molecular Weight: 337.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1

Standard InChI:  InChI=1S/C18H15N3O4/c1-11-2-4-12(5-3-11)16(22)19-18-21-20-17(25-18)13-6-7-14-15(10-13)24-9-8-23-14/h2-7,10H,8-9H2,1H3,(H,19,21,22)

Standard InChI Key:  HMLIAIKSFPTHOB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4574893

   N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-methylbenzamide

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

Calculated Properties

Molecular Weight: 337.34

Molecular Weight (Monoisotopic): 337.1063

AlogP: 3.07

#Rotatable Bonds: 3

Polar Surface Area: 86.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.79

CX Basic pKa: ┄

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -1.59

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