ID: ALA2408960

Max Phase: Preclinical

Molecular Formula: C23H24Cl2O6

Molecular Weight: 467.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c(CC=C(C)C)c(C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC)c1C=O

Standard InChI:  InChI=1S/C23H24Cl2O6/c1-11(2)7-8-13-15(29-4)9-16(30-5)14(10-26)17(13)21(27)18-22(28)19(24)12(3)20(25)23(18)31-6/h7,9-10,28H,8H2,1-6H3

Standard InChI Key:  IBFZKIGRICKLDV-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: 467.35

Molecular Weight (Monoisotopic): 466.0950

AlogP: 5.59

#Rotatable Bonds: 8

Polar Surface Area: 82.06

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.40

CX Basic pKa:

CX LogP: 6.47

CX LogD: 4.74

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: 1.43

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