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

ID: ALA4558550

Chembl Id: CHEMBL4558550

PubChem CID: 155557663

Max Phase: Preclinical

Molecular Formula: C49H50O14

Molecular Weight: 862.92

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)c3C)c(C)c2)c(C)c(C)c1C(=O)O

Standard InChI:  InChI=1S/C49H50O14/c1-21-20-32(47(54)61-39-25(5)22(2)36(45(50)51)42(57-12)29(39)9)18-19-34(21)60-35-17-15-16-33(28(35)8)48(55)62-40-27(7)24(4)38(44(59-14)31(40)11)49(56)63-41-26(6)23(3)37(46(52)53)43(58-13)30(41)10/h15-20H,1-14H3,(H,50,51)(H,52,53)

Standard InChI Key:  ZFPXEASALPYEKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4558550

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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: 862.92

Molecular Weight (Monoisotopic): 862.3201

AlogP: 9.95

#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: 12.95

CX LogD: 6.41

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: 0.01

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