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

ID: ALA4540375

Chembl Id: CHEMBL4540375

PubChem CID: 155549791

Max Phase: Preclinical

Molecular Formula: C51H57NO14

Molecular Weight: 908.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(C)c(OC(=O)c2c(C)c(C)c(OCc3cccc(COc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)n3)c(C)c2OC)c(C)c(C)c1C(=O)O

Standard InChI:  InChI=1S/C51H57NO14/c1-22-28(7)42(32(11)44(59-13)36(22)48(53)54)65-50(57)38-24(3)26(5)40(30(9)46(38)61-15)63-20-34-18-17-19-35(52-34)21-64-41-27(6)25(4)39(47(62-16)31(41)10)51(58)66-43-29(8)23(2)37(49(55)56)45(60-14)33(43)12/h17-19H,20-21H2,1-16H3,(H,53,54)(H,55,56)

Standard InChI Key:  RIVWZZKJEXQCJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4540375

   ---

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: 908.01

Molecular Weight (Monoisotopic): 907.3779

AlogP: 9.81

#Rotatable Bonds: 16

Polar Surface Area: 195.47

Molecular Species: ACID

HBA: 13

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.48

CX Basic pKa: 2.39

CX LogP: 11.99

CX LogD: 5.68

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.07

Np Likeness Score: 0.04

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