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

ID: ALA4449710

Chembl Id: CHEMBL4449710

Cas Number: 862808-21-7

PubChem CID: 4591135

Max Phase: Preclinical

Molecular Formula: C17H12BrN3O4

Molecular Weight: 402.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C17H12BrN3O4/c18-12-4-1-10(2-5-12)15(22)19-17-21-20-16(25-17)11-3-6-13-14(9-11)24-8-7-23-13/h1-6,9H,7-8H2,(H,19,21,22)

Standard InChI Key:  ZXDCZNWXQFSKGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4449710

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

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: 402.20

Molecular Weight (Monoisotopic): 401.0011

AlogP: 3.52

#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: 9.25

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.60

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