ID: ALA5203892

Max Phase: Preclinical

Molecular Formula: C14H10FN3O

Molecular Weight: 255.25

Representations

Canonical SMILES:  Cc1ccc(-c2noc(-c3ccc(F)cc3)n2)cn1

Standard InChI:  InChI=1S/C14H10FN3O/c1-9-2-3-11(8-16-9)13-17-14(19-18-13)10-4-6-12(15)7-5-10/h2-8H,1H3

Standard InChI Key:  GNTLSEZMQBTHJC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 255.25

Molecular Weight (Monoisotopic): 255.0808

AlogP: 3.25

#Rotatable Bonds: 2

Polar Surface Area: 51.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.43

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -2.09

References

1. Dai Z, An LY, Chen XY, Yang F, Zhao N, Li CC, Ren R, Li BY, Tao WY, Li P, Jiang C, Yan F, Jiang ZY, You QD, Di B, Xu LL..  (2022)  Target Fishing Reveals a Novel Mechanism of 1,2,4-Oxadiazole Derivatives Targeting Rpn6, a Subunit of 26S Proteasome.,  65  (6.0): [PMID:35253427] [10.1021/acs.jmedchem.1c02210]

Source

Source(1):

• Scientific Literature