2-(7-Methoxy-9H-thioxanthen-4-yl)-6-morpholino-4H-pyran-4-one

ID: ALA4792737

Chembl Id: CHEMBL4792737

PubChem CID: 162524846

Max Phase: Preclinical

Molecular Formula: C23H21NO4S

Molecular Weight: 407.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2

Standard InChI:  InChI=1S/C23H21NO4S/c1-26-18-5-6-21-16(12-18)11-15-3-2-4-19(23(15)29-21)20-13-17(25)14-22(28-20)24-7-9-27-10-8-24/h2-6,12-14H,7-11H2,1H3

Standard InChI Key:  CIZOSCVUGRBXEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792737

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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: 407.49

Molecular Weight (Monoisotopic): 407.1191

AlogP: 4.21

#Rotatable Bonds: 3

Polar Surface Area: 51.91

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.46

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]

2. Van de Poël A, Toledo-Sherman L, Breccia P, Cachope R, Bate JR, Angulo-Herrera I, Wishart G, Matthews KL, Martin SL, Peacock M, Barnard A, Cox HC, Jones G, McAllister G, Vater H, Esmieu W, Clissold C, Lamers M, Leonard P, Jarvis RE, Blackaby W, Eznarriaga M, Lazari O, Yates D, Rose M, Jang SW, Muñoz-Sanjuan I, Dominguez C..  (2021)  Structure-Based Exploration of Selectivity for ATM Inhibitors in Huntington's Disease.,  64  (8.0): [PMID:33783225] [10.1021/acs.jmedchem.1c00114]

3. 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