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]benzoyl]oxy-2-methoxy-3,5,6-trimethyl-benzoic acid

ID: ALA4526958

Chembl Id: CHEMBL4526958

PubChem CID: 155544555

Max Phase: Preclinical

Molecular Formula: C48H48O14

Molecular Weight: 848.90

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)cc2)c(C)c(C)c1C(=O)O

Standard InChI:  InChI=1S/C48H48O14/c1-21-24(4)38(28(8)41(56-11)35(21)44(49)50)60-46(53)31-17-19-32(20-18-31)59-34-16-14-15-33(27(34)7)47(54)61-39-26(6)23(3)37(43(58-13)30(39)10)48(55)62-40-25(5)22(2)36(45(51)52)42(57-12)29(40)9/h14-20H,1-13H3,(H,49,50)(H,51,52)

Standard InChI Key:  DYRWYHDRSLHGFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4526958

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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: 848.90

Molecular Weight (Monoisotopic): 848.3044

AlogP: 9.64

#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: 12.43

CX LogD: 5.89

Aromatic Rings: 5

Heavy Atoms: 62

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