ID: ALA4295056

Max Phase: Preclinical

Molecular Formula: C25H27N3O8

Molecular Weight: 497.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCc1noc(CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)n1

Standard InChI:  InChI=1S/C25H27N3O8/c1-11-21(31)19(13(3)29)23-20(22(11)32)25(4)15(35-23)10-14(30)18(24(25)33)12(2)26-8-6-17-27-16(28-36-17)7-9-34-5/h10,26,31-32H,6-9H2,1-5H3/b18-12+/t25-/m0/s1

Standard InChI Key:  PLQFGDZCEYLKPB-QAKGTIEWSA-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: 497.50

Molecular Weight (Monoisotopic): 497.1798

AlogP: 1.97

#Rotatable Bonds: 8

Polar Surface Area: 161.08

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.13

CX Basic pKa:

CX LogP: 2.08

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: 0.37

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