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

ID: ALA4592927

Chembl Id: CHEMBL4592927

PubChem CID: 155569350

Max Phase: Preclinical

Molecular Formula: C52H57BrO14

Molecular Weight: 985.92

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)c3Br)c(C)c2OC)c(C)c(C)c1C(=O)O

Standard InChI:  InChI=1S/C52H57BrO14/c1-22-28(7)43(32(11)45(60-13)36(22)49(54)55)66-51(58)38-24(3)26(5)41(30(9)47(38)62-15)64-20-34-18-17-19-35(40(34)53)21-65-42-27(6)25(4)39(48(63-16)31(42)10)52(59)67-44-29(8)23(2)37(50(56)57)46(61-14)33(44)12/h17-19H,20-21H2,1-16H3,(H,54,55)(H,56,57)

Standard InChI Key:  LMLYOKYAAPTMLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4592927

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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: 985.92

Molecular Weight (Monoisotopic): 984.2932

AlogP: 11.18

#Rotatable Bonds: 16

Polar Surface Area: 182.58

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: 14.04

CX LogD: 7.50

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.07

Np Likeness Score: 0.14

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