[4-(5,6,7-trihydroxy-4-oxo-chromen-2-yl)phenyl]N-ethylcarbamate

ID: ALA5220044

Chembl Id: CHEMBL5220044

PubChem CID: 168299583

Max Phase: Preclinical

Molecular Formula: C18H15NO7

Molecular Weight: 357.32

Names and Identifiers

Canonical SMILES:  CCNC(=O)Oc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1

Standard InChI:  InChI=1S/C18H15NO7/c1-2-19-18(24)25-10-5-3-9(4-6-10)13-7-11(20)15-14(26-13)8-12(21)16(22)17(15)23/h3-8,21-23H,2H2,1H3,(H,19,24)

Standard InChI Key:  XVBNHGKORCNSKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220044

   ---

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: 357.32

Molecular Weight (Monoisotopic): 357.0849

AlogP: 2.69

#Rotatable Bonds: 3

Polar Surface Area: 129.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.76

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: 0.72

References

1. Zhang H, Wang Y, Wang Y, Li X, Wang S, Wang Z..  (2022)  Recent advance on carbamate-based cholinesterase inhibitors as potential multifunctional agents against Alzheimer's disease.,  240  [PMID:35858523] [10.1016/j.ejmech.2022.114606]

Source

Source(1):

• Scientific Literature