4,4'-(5,5'-Dimethoxy-7,7'-dimethyl-4,4'-dioxo-4H,4'H-8,8'-bichromene-2,2'-diyl)bis(butane-4,1-diyl)diethanoate

ID: ALA4472019

Chembl Id: CHEMBL4472019

PubChem CID: 155535383

Max Phase: Preclinical

Molecular Formula: C34H38O10

Molecular Weight: 606.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C)c(-c2c(C)cc(OC)c3c(=O)cc(CCCCOC(C)=O)oc23)c2oc(CCCCOC(C)=O)cc(=O)c12

Standard InChI:  InChI=1S/C34H38O10/c1-19-15-27(39-5)31-25(37)17-23(11-7-9-13-41-21(3)35)43-33(31)29(19)30-20(2)16-28(40-6)32-26(38)18-24(44-34(30)32)12-8-10-14-42-22(4)36/h15-18H,7-14H2,1-6H3

Standard InChI Key:  GYLKVSJZXSYBOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4472019

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 606.67

Molecular Weight (Monoisotopic): 606.2465

AlogP: 5.97

#Rotatable Bonds: 13

Polar Surface Area: 131.48

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: 0.57

References

1. Kikuchi H, Hoshikawa T, Kurata S, Katou Y, Oshima Y..  (2016)  Design and Synthesis of Structure-Simplified Derivatives of Gonytolide for the Promotion of Innate Immune Responses.,  79  (5): [PMID:27082979] [10.1021/acs.jnatprod.5b00829]

Source

Source(1):

• Scientific Literature