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

ID: ALA5284967

Chembl Id: CHEMBL5284967

Max Phase: Preclinical

Molecular Formula: C42H29FN6O5S2

Molecular Weight: 780.86

Names and Identifiers

Canonical SMILES:  CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(NC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3)c2)[nH]1

Standard InChI:  InChI=1S/C42H29FN6O5S2/c1-56-41-48-37(22-2-4-24(43)5-3-22)38(49-41)23-16-17-44-36(18-23)45-25-6-8-26(9-7-25)46-40(55)47-27-10-13-31-30(19-27)39(52)54-42(31)32-14-11-28(50)20-34(32)53-35-21-29(51)12-15-33(35)42/h2-21,50-51H,1H3,(H,44,45)(H,48,49)(H2,46,47,55)

Standard InChI Key:  FAJOBNJTLWHURK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284967

   ---

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: 780.86

Molecular Weight (Monoisotopic): 780.1625

AlogP: 9.53

#Rotatable Bonds: 7

Polar Surface Area: 153.65

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 8.72

CX Basic pKa: 6.66

CX LogP: 9.67

CX LogD: 9.64

Aromatic Rings: 7

Heavy Atoms: 56

QED Weighted: 0.05

Np Likeness Score: -0.73

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