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

ID: ALA4593875

Chembl Id: CHEMBL4593875

PubChem CID: 155569660

Max Phase: Preclinical

Molecular Formula: C48H56O14

Molecular Weight: 856.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(C)c(OC(=O)c2c(C)c(C)c(OC/C=C/COc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c(C)c2OC)c(C)c(C)c1C(=O)O

Standard InChI:  InChI=1S/C48H56O14/c1-21-27(7)39(31(11)41(55-13)33(21)45(49)50)61-47(53)35-23(3)25(5)37(29(9)43(35)57-15)59-19-17-18-20-60-38-26(6)24(4)36(44(58-16)30(38)10)48(54)62-40-28(8)22(2)34(46(51)52)42(56-14)32(40)12/h17-18H,19-20H2,1-16H3,(H,49,50)(H,51,52)/b18-17+

Standard InChI Key:  IVHGMDNXQITLIV-ISLYRVAYSA-N

Alternative Forms

1. Parent:

   

   ALA4593875

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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: 856.96

Molecular Weight (Monoisotopic): 856.3670

AlogP: 9.27

#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: 12.16

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.06

Np Likeness Score: 0.30

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