[4-[5,7-bis(morpholine-4-carbonyloxy)-4-oxo-chromen-2-yl]phenyl]morpholine-4-carboxylate

ID: ALA4763103

Chembl Id: CHEMBL4763103

PubChem CID: 162659506

Max Phase: Preclinical

Molecular Formula: C30H31N3O11

Molecular Weight: 609.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccc(-c2cc(=O)c3c(OC(=O)N4CCOCC4)cc(OC(=O)N4CCOCC4)cc3o2)cc1)N1CCOCC1

Standard InChI:  InChI=1S/C30H31N3O11/c34-23-19-24(20-1-3-21(4-2-20)41-28(35)31-5-11-38-12-6-31)43-25-17-22(42-29(36)32-7-13-39-14-8-32)18-26(27(23)25)44-30(37)33-9-15-40-16-10-33/h1-4,17-19H,5-16H2

Standard InChI Key:  ZOUMYMQPCYFGEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4763103

   ---

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: 609.59

Molecular Weight (Monoisotopic): 609.1959

AlogP: 2.95

#Rotatable Bonds: 4

Polar Surface Area: 146.52

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.48

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.43

Np Likeness Score: -0.08

References

1. Sang,Z.; Wang,K.; Shi,J.; Cheng,X.; Zhu,G.; Wei,R.; Ma,Q.; Yu,L.; Zhao,Y.; Tan,Z.; Liu,W..  (2020)  Apigenin-rivastigmine hybrids as multi-target-directed liagnds for the treatment of Alzheimer's disease.,  187  [PMID:31865014] [10.1016/j.ejmech.2019.111958]

Source

Source(1):

• Scientific Literature