1,1'-(9H-xanthene-2,7-diyl)bis(2-(dimethylamino)ethan-1-one)

ID: ALA5184260

PubChem CID: 37877

Max Phase: Preclinical

Molecular Formula: C21H24N2O3

Molecular Weight: 352.43

Names and Identifiers

Canonical SMILES:  CN(C)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(C)C)ccc1O2

Standard InChI:  InChI=1S/C21H24N2O3/c1-22(2)12-18(24)14-5-7-20-16(9-14)11-17-10-15(6-8-21(17)26-20)19(25)13-23(3)4/h5-10H,11-13H2,1-4H3

Standard InChI Key:  MCGUIXIFIYPRRO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5184260

   2-(dimethylamino)-1-[7-[2-(dimethylamino)acetyl]-9H-xanthen-2-yl]ethanone

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: 352.43

Molecular Weight (Monoisotopic): 352.1787

AlogP: 2.87

#Rotatable Bonds: 6

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.86

CX LogP: 2.49

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -0.25

References

1. Maia M, Resende DISP, Durães F, Pinto MMM, Sousa E..  (2021)  Xanthenes in Medicinal Chemistry - Synthetic strategies and biological activities.,  210  [PMID:33310284] [10.1016/j.ejmech.2020.113085]

Source

Source(1):

• Scientific Literature