2-(7-(2-(4-(2-hydroxypropan-2-yl)piperidin-1-yl)ethoxy)-9H-thioxanthen-4-yl)-6-morpholino-4H-pyran-4-one

ID: ALA4791332

PubChem CID: 162671179

Max Phase: Preclinical

Molecular Formula: C32H38N2O5S

Molecular Weight: 562.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)C1CCN(CCOc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1

Standard InChI:  InChI=1S/C32H38N2O5S/c1-32(2,36)24-8-10-33(11-9-24)12-17-38-26-6-7-29-23(19-26)18-22-4-3-5-27(31(22)40-29)28-20-25(35)21-30(39-28)34-13-15-37-16-14-34/h3-7,19-21,24,36H,8-18H2,1-2H3

Standard InChI Key:  CVCGZRHVSJZEIE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4791332

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 562.73

Molecular Weight (Monoisotopic): 562.2501

AlogP: 5.06

#Rotatable Bonds: 7

Polar Surface Area: 75.38

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.60

CX LogP: 4.63

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -0.40

References

1. Toledo-Sherman L,Breccia P,Cachope R,Bate JR,Angulo-Herrera I,Wishart G,Matthews KL,Martin SL,Cox HC,McAllister G,Penrose SD,Vater H,Esmieu W,Van de Poël A,Van de Bospoort R,Strijbosch A,Lamers M,Leonard P,Jarvis RE,Blackaby W,Barnes K,Eznarriaga M,Dowler S,Smith GD,Fischer DF,Lazari O,Yates D,Rose M,Jang SW,Muñoz-Sanjuan I,Dominguez C.  (2019)  Optimization of Potent and Selective Ataxia Telangiectasia-Mutated Inhibitors Suitable for a Proof-of-Concept Study in Huntington's Disease Models.,  62  (6): [PMID:30840447] [10.1021/acs.jmedchem.8b01819]

Source

Source(1):

• Scientific Literature