3-(furan-3-yl(morpholino)methyl)-4-hydroxy-2H-chromen-2-one

ID: ALA5270682

Chembl Id: CHEMBL5270682

Max Phase: Preclinical

Molecular Formula: C18H17NO5

Molecular Weight: 327.34

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2c(O)c1C(c1ccoc1)N1CCOCC1

Standard InChI:  InChI=1S/C18H17NO5/c20-17-13-3-1-2-4-14(13)24-18(21)15(17)16(12-5-8-23-11-12)19-6-9-22-10-7-19/h1-5,8,11,16,20H,6-7,9-10H2

Standard InChI Key:  QOKCBULSLOTSEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270682

   ---

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: 327.34

Molecular Weight (Monoisotopic): 327.1107

AlogP: 2.51

#Rotatable Bonds: 3

Polar Surface Area: 76.05

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.53

CX Basic pKa: 5.53

CX LogP: 0.94

CX LogD: -0.61

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.14

References

1. Kapil S, Singh PK, Silakari O..  (2018)  An update on small molecule strategies targeting leishmaniasis.,  157  [PMID:30099256] [10.1016/j.ejmech.2018.08.012]

Source

Source(1):

• Scientific Literature