ID: ALA3585712

Max Phase: Preclinical

Molecular Formula: C24H11Br5O6

Molecular Weight: 794.87

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H11Br5O6/c25-12-6-10(1-2-17(12)30)21(31)20-19(11-7-15(28)23(33)16(29)8-11)18(35-24(20)34)5-9-3-13(26)22(32)14(27)4-9/h1-8,30,32-33H/b18-5-

Standard InChI Key:  QAKWYMBCCBBOOK-DVZOWYKESA-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: 794.87

Molecular Weight (Monoisotopic): 789.6472

AlogP: 7.85

#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: 5.64

CX Basic pKa:

CX LogP: 8.15

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.14

Np Likeness Score: 0.68

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