ID: ALA4278017

Max Phase: Preclinical

Molecular Formula: C26H25NO8

Molecular Weight: 479.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3ccc(O)c(O)c3)C(=O)[C@@]12C

Standard InChI:  InChI=1S/C26H25NO8/c1-11-22(32)20(13(3)28)24-21(23(11)33)26(4)18(35-24)10-17(31)19(25(26)34)12(2)27-8-7-14-5-6-15(29)16(30)9-14/h5-6,9-10,27,29-30,32-33H,7-8H2,1-4H3/b19-12+/t26-/m0/s1

Standard InChI Key:  GTMGUNDXZWZLLX-CTSWPSOHSA-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: 479.49

Molecular Weight (Monoisotopic): 479.1580

AlogP: 2.81

#Rotatable Bonds: 5

Polar Surface Area: 153.39

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.12

CX Basic pKa:

CX LogP: 3.46

CX LogD: 3.00

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: 1.35

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