ID: ALA4782479

Max Phase: Preclinical

Molecular Formula: C18H15NO6

Molecular Weight: 341.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)ccc1O

Standard InChI:  InChI=1S/C18H15NO6/c1-24-15-9-11(6-8-14(15)20)5-7-12-3-2-4-13-17(12)25-18(23)19(13)10-16(21)22/h2-9,20H,10H2,1H3,(H,21,22)/b7-5+

Standard InChI Key:  JBGXUAJVCINONB-FNORWQNLSA-N

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

Properties

Molecular Weight: 341.32

Molecular Weight (Monoisotopic): 341.0899

AlogP: 2.56

#Rotatable Bonds: 5

Polar Surface Area: 101.90

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.36

CX Basic pKa:

CX LogP: 2.55

CX LogD: -0.86

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -0.07

References

1. Zhang X,Chen H,Lei Y,Zhang X,Xu L,Liu W,Fan Z,Ma Z,Yin Z,Li L,Zhu C,Ma B.  (2021)  Multifunctional agents based on benzoxazolone as promising therapeutic drugs for diabetic nephropathy.,  215  [PMID:33588177] [10.1016/j.ejmech.2021.113269]

Source

Source(1):

• Scientific Literature