ID: ALA451595

Max Phase: Preclinical

Molecular Formula: C7H7BrO3

Molecular Weight: 219.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCc1cc(O)c(O)c(Br)c1

Standard InChI:  InChI=1S/C7H7BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,9-11H,3H2

Standard InChI Key:  VKMNUQABTPJNTP-UHFFFAOYSA-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: 219.03

Molecular Weight (Monoisotopic): 217.9579

AlogP: 1.35

#Rotatable Bonds: 1

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.16

CX Basic pKa:

CX LogP: 1.37

CX LogD: 1.30

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.62

Np Likeness Score: 1.21

References

1. Chen JL, Gerwick WH, Schatzman R, Laney M..  (1994)  Isorawsonol and related IMP dehydrogenase inhibitors from the tropical green alga Avrainvillea rawsonii.,  57  (7): [PMID:7964790] [10.1021/np50109a011]

2. Shoeib NA, Bibby MC, Blunden G, Linley PA, Swaine DJ, Wheelhouse RT, Wright CW..  (2004)  In-vitro cytotoxic activities of the major bromophenols of the red alga Polysiphonia lanosa and some novel synthetic isomers.,  67  (9): [PMID:15387639] [10.1021/np0305268]

3. Colon M, Guevara P, Gerwick WH, Ballantine D..  (1987)  5'-Hydroxyisoavrainvilleol, a new diphenylmethane derivative from the tropical green alga Avrainvillea nigricans.,  50  (3): [PMID:3668556] [10.1021/np50051a005]

Source

Source(1):

• Scientific Literature