1-(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridyl]amino]phenyl]thiourea

ID: ALA5274433

Chembl Id: CHEMBL5274433

Max Phase: Preclinical

Molecular Formula: C41H27FN6O5S

Molecular Weight: 734.77

Names and Identifiers

Canonical SMILES:  O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)Nc3ccc(Nc4cc(-c5[nH]cnc5-c5ccc(F)cc5)ccn4)cc3)cc21

Standard InChI:  InChI=1S/C41H27FN6O5S/c42-24-3-1-22(2-4-24)37-38(45-21-44-37)23-15-16-43-36(17-23)46-25-5-7-26(8-6-25)47-40(54)48-27-9-12-31-30(18-27)39(51)53-41(31)32-13-10-28(49)19-34(32)52-35-20-29(50)11-14-33(35)41/h1-21,49-50H,(H,43,46)(H,44,45)(H2,47,48,54)

Standard InChI Key:  UVMRYWDKSNEROE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274433

   ---

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: 734.77

Molecular Weight (Monoisotopic): 734.1748

AlogP: 8.81

#Rotatable Bonds: 6

Polar Surface Area: 153.65

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 8.72

CX Basic pKa: 6.60

CX LogP: 8.36

CX LogD: 8.32

Aromatic Rings: 7

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: -0.54

References

1. Ahamad S, Bhat SA..  (2022)  The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease.,  65  (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799]

Source

Source(1):

• Scientific Literature