4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-5-fluoro-benzimidazol-1-yl]-1'-methyl-6'-[(1-methyl-1,2,4-triazol-3-yl)methoxy]spiro[cyclohexane-1,3'-isobenzofuran]-1'-ol

ID: ALA5276100

Chembl Id: CHEMBL5276100

Max Phase: Preclinical

Molecular Formula: C27H27FN8O4

Molecular Weight: 546.56

Names and Identifiers

Canonical SMILES:  Cn1cnc(COc2ccc3c(c2)C(C)(O)O[C@]32CC[C@H](n3c(-c4nonc4N)nc4cc(F)ccc43)CC2)n1

Standard InChI:  InChI=1S/C27H27FN8O4/c1-26(37)19-12-17(38-13-22-30-14-35(2)32-22)4-5-18(19)27(39-26)9-7-16(8-10-27)36-21-6-3-15(28)11-20(21)31-25(36)23-24(29)34-40-33-23/h3-6,11-12,14,16,37H,7-10,13H2,1-2H3,(H2,29,34)/t16-,26?,27-

Standard InChI Key:  RBRVWDMIGBZNTB-PEPKCNCVSA-N

Alternative Forms

1. Parent:

   

   ALA5276100

   ---

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: 546.56

Molecular Weight (Monoisotopic): 546.2139

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 152.16

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.41

CX Basic pKa: 2.97

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -0.80

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature