6-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)-N-(5-fluoro-2-(3-(6-methylpyridin-3-yl)-1,2,4-oxadiazol-5-yl)phenyl)hexanamide

ID: ALA5170691

Chembl Id: CHEMBL5170691

PubChem CID: 168269561

Max Phase: Preclinical

Molecular Formula: C41H33FN6O7S

Molecular Weight: 772.82

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2noc(-c3ccc(F)cc3NC(=O)CCCCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)n2)cn1

Standard InChI:  InChI=1S/C41H33FN6O7S/c1-22-6-7-23(21-44-22)37-47-38(55-48-37)28-12-8-24(42)17-33(28)46-36(51)5-3-2-4-16-43-40(56)45-25-9-13-30-29(18-25)39(52)54-41(30)31-14-10-26(49)19-34(31)53-35-20-27(50)11-15-32(35)41/h6-15,17-21,49-50H,2-5,16H2,1H3,(H,46,51)(H2,43,45,56)

Standard InChI Key:  RMJXAXYDOMQMRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170691

   ---

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

Calculated Properties

Molecular Weight: 772.82

Molecular Weight (Monoisotopic): 772.2115

AlogP: 7.71

#Rotatable Bonds: 10

Polar Surface Area: 180.96

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.72

CX Basic pKa: 4.43

CX LogP: 7.40

CX LogD: 7.38

Aromatic Rings: 6

Heavy Atoms: 56

QED Weighted: 0.05

Np Likeness Score: -1.03

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