ID: ALA4283780

Max Phase: Preclinical

Molecular Formula: C28H25N3O8S

Molecular Weight: 563.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc(NC(=O)CN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)sc2c1

Standard InChI:  InChI=1S/C28H25N3O8S/c1-11-23(35)21(13(3)32)25-22(24(11)36)28(4)18(39-25)9-16(33)20(26(28)37)12(2)29-10-19(34)31-27-30-15-7-6-14(38-5)8-17(15)40-27/h6-9,29,35-36H,10H2,1-5H3,(H,30,31,34)/b20-12+/t28-/m0/s1

Standard InChI Key:  VJRRBJFGQZYRSC-XGOYUMGASA-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: 563.59

Molecular Weight (Monoisotopic): 563.1362

AlogP: 3.42

#Rotatable Bonds: 6

Polar Surface Area: 164.15

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.04

CX Basic pKa:

CX LogP: 3.63

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: 0.02

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