ID: ALA3297834

Max Phase: Preclinical

Molecular Formula: C6H3Br5O2

Molecular Weight: 506.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(Br)=C(Br)[C@@](O)(C(Br)Br)[C@@H]1Br

Standard InChI:  InChI=1S/C6H3Br5O2/c7-1-2(12)4(9)6(13,3(1)8)5(10)11/h4-5,13H/t4-,6+/m1/s1

Standard InChI Key:  YUPZHKUNWOZQRP-XINAWCOVSA-N

Molecule Features

Natural Product: Yes

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: 506.61

Molecular Weight (Monoisotopic): 501.6050

AlogP: 3.18

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.57

CX Basic pKa:

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.56

Np Likeness Score: 1.93

References

1. Greff S, Zubia M, Genta-Jouve G, Massi L, Perez T, Thomas OP..  (2014)  Mahorones, highly brominated cyclopentenones from the red alga Asparagopsis taxiformis.,  77  (5): [PMID:24746270] [10.1021/np401094h]

Source

Source(1):

• Scientific Literature