ID: ALA4291637

Max Phase: Preclinical

Molecular Formula: C20H22N2O8S

Molecular Weight: 450.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCS(N)(=O)=O)C(=O)[C@@]12C

Standard InChI:  InChI=1S/C20H22N2O8S/c1-8-16(25)14(10(3)23)18-15(17(8)26)20(4)12(30-18)7-11(24)13(19(20)27)9(2)22-5-6-31(21,28)29/h7,22,25-26H,5-6H2,1-4H3,(H2,21,28,29)/b13-9+/t20-/m0/s1

Standard InChI Key:  IEUQVYQEWZSJNI-SQSZOCELSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 450.47

Molecular Weight (Monoisotopic): 450.1097

AlogP: 0.45

#Rotatable Bonds: 5

Polar Surface Area: 173.09

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.13

CX Basic pKa:

CX LogP: 0.50

CX LogD: 0.04

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: 0.98

References

1. Victor K, Boris L, Athina G, Anthi P, Marija S, Marina K, Oliver R, Marina S..  (2018)  Design, synthesis and antimicrobial activity of usnic acid derivatives.,  9  (5): [PMID:30108976] [10.1039/C8MD00076J]

Source

Source(1):

• Scientific Literature