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

ID: ALA4443738

Chembl Id: CHEMBL4443738

PubChem CID: 155516706

Max Phase: Preclinical

Molecular Formula: C54H58O18

Molecular Weight: 995.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)c(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O

Standard InChI:  InChI=1S/C54H58O18/c1-19-23(5)41(29(11)45(65-15)35(19)49(57)58)71-53(63)37-21(3)25(7)43(31(13)47(37)67-17)69-51(61)33-27(9)34(40(56)28(10)39(33)55)52(62)70-44-26(8)22(4)38(48(68-18)32(44)14)54(64)72-42-24(6)20(2)36(50(59)60)46(66-16)30(42)12/h55-56H,1-18H3,(H,57,58)(H,59,60)

Standard InChI Key:  NGJHUXZYCZQDOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4443738

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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: 995.04

Molecular Weight (Monoisotopic): 994.3623

AlogP: 9.72

#Rotatable Bonds: 14

Polar Surface Area: 257.18

Molecular Species: ACID

HBA: 16

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.48

CX Basic pKa: ┄

CX LogP: 15.18

CX LogD: 8.63

Aromatic Rings: 5

Heavy Atoms: 72

QED Weighted: 0.06

Np Likeness Score: 0.35

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