ID: ALA4294053

Max Phase: Preclinical

Molecular Formula: C23H21N3O7S

Molecular Weight: 483.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)Nc3nccs3)C(=O)[C@@]12C

Standard InChI:  InChI=1S/C23H21N3O7S/c1-9-18(30)16(11(3)27)20-17(19(9)31)23(4)13(33-20)7-12(28)15(21(23)32)10(2)25-8-14(29)26-22-24-5-6-34-22/h5-7,25,30-31H,8H2,1-4H3,(H,24,26,29)/b15-10+/t23-/m0/s1

Standard InChI Key:  RLXGHRPRQUCCTH-VOCPSOEZSA-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: 483.50

Molecular Weight (Monoisotopic): 483.1100

AlogP: 2.25

#Rotatable Bonds: 5

Polar Surface Area: 154.92

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.04

CX Basic pKa:

CX LogP: 2.31

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: 0.38

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