ID: ALA3585709

Max Phase: Preclinical

Molecular Formula: C24H13Br3O6

Molecular Weight: 637.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1ccc(O)c(Br)c1

Standard InChI:  InChI=1S/C24H13Br3O6/c25-14-7-11(1-4-17(14)28)8-20-21(12-2-5-18(29)15(26)9-12)22(24(32)33-20)23(31)13-3-6-19(30)16(27)10-13/h1-10,28-30H/b20-8-

Standard InChI Key:  OTEVUALBCOCPJJ-ZBKNUEDVSA-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: 637.07

Molecular Weight (Monoisotopic): 633.8262

AlogP: 6.33

#Rotatable Bonds: 4

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.29

CX Basic pKa:

CX LogP: 6.61

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.18

Np Likeness Score: 0.60

References

1. Boulangé A, Parraga J, Galán A, Cabedo N, Leleu S, Sanz MJ, Cortes D, Franck X..  (2015)  Synthesis and antibacterial activities of cadiolides A, B and C and analogues.,  23  (13): [PMID:25913865] [10.1016/j.bmc.2015.04.010]

2. Bekri S,Desriac F,Barreau M,Clamens T,Gallavardin T,Nahenec-Martel PL,Vieillard J,Datoussaid Y,Choukchou-Braham N,Lesouhaitier O,Franck X,Leleu S.  (2020)  New antibacterial cadiolide analogues active against antibiotic-resistant strains.,  30  (21.0): [PMID:32987133] [10.1016/j.bmcl.2020.127580]

Source

Source(1):

• Scientific Literature