ID: ALA3585711

Max Phase: Preclinical

Molecular Formula: C24H12Br4O6

Molecular Weight: 715.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1ccc(O)c(Br)c1

Standard InChI:  InChI=1S/C24H12Br4O6/c25-13-5-10(1-3-17(13)29)6-19-20(12-8-15(27)23(32)16(28)9-12)21(24(33)34-19)22(31)11-2-4-18(30)14(26)7-11/h1-9,29-30,32H/b19-6-

Standard InChI Key:  HUQPYUYTQWIVIT-SWNXQHNESA-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: 715.97

Molecular Weight (Monoisotopic): 711.7367

AlogP: 7.09

#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: 5.79

CX Basic pKa:

CX LogP: 7.38

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: 0.69

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]

Source

Source(1):

• Scientific Literature