ID: ALA5284703

Max Phase: Preclinical

Molecular Formula: C26H31BrN4O4

Molecular Weight: 543.46

Representations

Canonical SMILES:  CC(C)/C=C/CCCCC(=O)NCc1ccc(O)c(OCc2nnc(Nc3cccc(Br)c3)o2)c1

Standard InChI:  InChI=1S/C26H31BrN4O4/c1-18(2)8-5-3-4-6-11-24(33)28-16-19-12-13-22(32)23(14-19)34-17-25-30-31-26(35-25)29-21-10-7-9-20(27)15-21/h5,7-10,12-15,18,32H,3-4,6,11,16-17H2,1-2H3,(H,28,33)(H,29,31)/b8-5+

Standard InChI Key:  RIZALPJQLQNTTA-VMPITWQZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 543.46

Molecular Weight (Monoisotopic): 542.1529

AlogP: 6.25

#Rotatable Bonds: 13

Polar Surface Area: 109.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.36

CX Basic pKa:

CX LogP: 5.42

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: -0.64

References

1. Kumar G, Kiran Tudu A..  (2023)  Tackling multidrug-resistant Staphylococcus aureus by natural products and their analogues acting as NorA efflux pump inhibitors.,  80  [PMID:36731248] [10.1016/j.bmc.2023.117187]

Source

Source(1):

• Scientific Literature