5-Hydroxy-4-oxo-2-(4-((pyrrolidine-1-carbonyl)oxy)phenyl)-4H-chromen-7-yl pyrrolidine-1-carboxylate

ID: ALA4776074

Chembl Id: CHEMBL4776074

PubChem CID: 159058604

Max Phase: Preclinical

Molecular Formula: C25H24N2O7

Molecular Weight: 464.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N4CCCC4)cc3o2)cc1)N1CCCC1

Standard InChI:  InChI=1S/C25H24N2O7/c28-19-13-18(33-25(31)27-11-3-4-12-27)14-22-23(19)20(29)15-21(34-22)16-5-7-17(8-6-16)32-24(30)26-9-1-2-10-26/h5-8,13-15,28H,1-4,9-12H2

Standard InChI Key:  JYEGTFAZVTYFGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776074

   ---

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: 464.47

Molecular Weight (Monoisotopic): 464.1584

AlogP: 4.35

#Rotatable Bonds: 3

Polar Surface Area: 109.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.90

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: 0.26

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