3,8-dimethoxy-1-methyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid

ID: ALA4161412

Chembl Id: CHEMBL4161412

PubChem CID: 145959431

Max Phase: Preclinical

Molecular Formula: C17H14O7

Molecular Weight: 330.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)c2c(c1)Oc1c(cc(OC)cc1C(=O)O)OC2=O

Standard InChI:  InChI=1S/C17H14O7/c1-8-4-9(21-2)6-12-14(8)17(20)24-13-7-10(22-3)5-11(16(18)19)15(13)23-12/h4-7H,1-3H3,(H,18,19)

Standard InChI Key:  BQVLLJMOGFYFNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4161412

   ---

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

Calculated Properties

Molecular Weight: 330.29

Molecular Weight (Monoisotopic): 330.0740

AlogP: 3.04

#Rotatable Bonds: 3

Polar Surface Area: 91.29

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.07

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: -0.65

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: 0.64

References

1. Olivon F, Nothias LF, Dumontet V, Retailleau P, Berger S, Ferry G, Cohen W, Pfeiffer B, Boutin JA, Scalbert E, Roussi F, Litaudon M..  (2018)  Natural Inhibitors of the RhoA-p115 Complex from the Bark of Meiogyne baillonii.,  81  (7): [PMID:29969260] [10.1021/acs.jnatprod.8b00209]

Source

Source(1):

• Scientific Literature