ID: ALA4447106

Max Phase: Preclinical

Molecular Formula: C64H70O18

Molecular Weight: 1127.25

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(Cc4c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)Oc6c(C)c(C)c(C(=O)O)c(OC)c6C)c(OC)c5C)c(C)c(C)c4O)c3C)c(C)c2OC)c(C)c(C)c1C(=O)O

Standard InChI:  InChI=1S/C64H70O18/c1-24-22-43(65)41(35(12)44(24)61(71)79-53-33(10)28(5)48(57(77-20)39(53)16)63(73)81-51-31(8)26(3)46(59(67)68)55(75-18)37(51)14)23-42-36(13)45(25(2)30(7)50(42)66)62(72)80-54-34(11)29(6)49(58(78-21)40(54)17)64(74)82-52-32(9)27(4)47(60(69)70)56(76-19)38(52)15/h22,65-66H,23H2,1-21H3,(H,67,68)(H,69,70)

Standard InChI Key:  VOJACUUNCNOLGS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 1127.25

Molecular Weight (Monoisotopic): 1126.4562

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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