ID: ALA460434

Max Phase: Preclinical

Molecular Formula: C14H12Br2O4

Molecular Weight: 404.05

Molecule Type: Small molecule

Representations

Synonyms (1): Avrainvilleol
Synonyms from Alternative Forms(1):

Canonical SMILES:  OCc1cc(Br)c(O)c(O)c1Cc1ccc(O)c(Br)c1

Standard InChI:  InChI=1S/C14H12Br2O4/c15-10-4-7(1-2-12(10)18)3-9-8(6-17)5-11(16)14(20)13(9)19/h1-2,4-5,17-20H,3,6H2

Standard InChI Key:  JAJYCHVUMIGCEE-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: 404.05

Molecular Weight (Monoisotopic): 401.9102

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.94

CX Basic pKa:

CX LogP: 3.92

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: 1.13

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. Takamatsu S, Hodges TW, Rajbhandari I, Gerwick WH, Hamann MT, Nagle DG..  (2003)  Marine natural products as novel antioxidant prototypes.,  66  (5): [PMID:12762791] [10.1021/np0204038]

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