ID: ALA2408955

Max Phase: Preclinical

Molecular Formula: C18H16Br2Cl2O5

Molecular Weight: 543.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c(Br)c(C(=O)c2c(OC)c(Cl)c(C)c(Cl)c2OC)c1Br

Standard InChI:  InChI=1S/C18H16Br2Cl2O5/c1-7-14(21)17(26-4)11(18(27-5)15(7)22)16(23)10-12(19)8(24-2)6-9(25-3)13(10)20/h6H,1-5H3

Standard InChI Key:  YKQBURJQLQSXOS-UHFFFAOYSA-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: 543.03

Molecular Weight (Monoisotopic): 539.8742

AlogP: 6.09

#Rotatable Bonds: 6

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.06

CX LogD: 6.06

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: 0.43

References

1. Augner D, Krut O, Slavov N, Gerbino DC, Sahl HG, Benting J, Nising CF, Hillebrand S, Krönke M, Schmalz HG..  (2013)  On the antibiotic and antifungal activity of pestalone, pestalachloride A, and structurally related compounds.,  76  (8): [PMID:23905700] [10.1021/np400301d]

Source

Source(1):

• Scientific Literature