vidalol B

ID: ALA477748

Chembl Id: CHEMBL477748

Cas Number: 137182-40-2

PubChem CID: 132037

Max Phase: Preclinical

Molecular Formula: C20H13Br5O7

Molecular Weight: 764.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc(Cc2c(O)c(Br)c(O)c(Cc3cc(O)c(O)c(Br)c3Br)c2O)c(Br)c(Br)c1O

Standard InChI:  InChI=1S/C20H13Br5O7/c21-11-5(3-9(26)19(31)13(11)23)1-7-16(28)8(18(30)15(25)17(7)29)2-6-4-10(27)20(32)14(24)12(6)22/h3-4,26-32H,1-2H2

Standard InChI Key:  KNHOTGMNAPTUGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA477748

   VIDALOL B

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

Calculated Properties

Molecular Weight: 764.84

Molecular Weight (Monoisotopic): 759.6578

AlogP: 6.62

#Rotatable Bonds: 4

Polar Surface Area: 141.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.37

CX Basic pKa: ┄

CX LogP: 7.88

CX LogD: 7.49

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.15

Np Likeness Score: 0.89

References

1. Potts BC, Faulkner DJ, Jacobs RS..  (1992)  Phospholipase A2 inhibitors from marine organisms.,  55  (12): [PMID:1294693] [10.1021/np50090a001]

2. Balaydın HT, Şentürk M, Göksu S, Menzek A..  (2012)  Synthesis and carbonic anhydrase inhibitory properties of novel bromophenols and their derivatives including natural products: vidalol B.,  54  [PMID:22687439] [10.1016/j.ejmech.2012.05.025]

Source

Source(1):

• Scientific Literature