4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethyl-phenoxy)carbonyl-3-methoxy-2,5,6-trimethyl-phenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethyl-benzoic acid

ID: ALA4453829

Chembl Id: CHEMBL4453829

PubChem CID: 155523998

Max Phase: Preclinical

Molecular Formula: C47H46O14

Molecular Weight: 834.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(C)c(OC(=O)c2ccc(Oc3cccc(C(=O)Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)c3)cc2)c(C)c(C)c1C(=O)O

Standard InChI:  InChI=1S/C47H46O14/c1-21-24(4)37(27(7)40(55-10)34(21)43(48)49)59-45(52)30-16-18-32(19-17-30)58-33-15-13-14-31(20-33)46(53)60-38-26(6)23(3)36(42(57-12)29(38)9)47(54)61-39-25(5)22(2)35(44(50)51)41(56-11)28(39)8/h13-20H,1-12H3,(H,48,49)(H,50,51)

Standard InChI Key:  SUQACOJAEMBSIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453829

   ---

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: 834.87

Molecular Weight (Monoisotopic): 834.2888

AlogP: 9.33

#Rotatable Bonds: 13

Polar Surface Area: 190.42

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.48

CX Basic pKa: ┄

CX LogP: 11.92

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.08

Np Likeness Score: 0.06

References

1. Ohsawa K, Yoshida M, Izumikawa M, Takagi M, Shin-Ya K, Goshima N, Hirokawa T, Natsume T, Doi T..  (2018)  Synthesis and biological evaluation of thielocin B1 analogues as protein-protein interaction inhibitors of PAC3 homodimer.,  26  (23-24): [PMID:30455074] [10.1016/j.bmc.2018.11.001]

Source

Source(1):

• Scientific Literature