ID: ALA4471291

Max Phase: Preclinical

Molecular Formula: C62H74O22

Molecular Weight: 1171.25

Molecule Type: Unknown

Representations

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)OC(OC)OC)c(OC)c5C)c(OC)c4C)c(OC)c(C)c3OC)c(C)c2OC)c(C)c(C)c1C(=O)OC(OC)OC

Standard InChI:  InChI=1S/C62H74O22/c1-25-29(5)47(34(10)49(69-15)39(25)55(63)79-45-31(7)27(3)41(51(71-17)36(45)12)59(67)83-61(75-21)76-22)81-57(65)43-33(9)44(54(74-20)38(14)53(43)73-19)58(66)82-48-30(6)26(2)40(50(70-16)35(48)11)56(64)80-46-32(8)28(4)42(52(72-18)37(46)13)60(68)84-62(77-23)78-24/h61-62H,1-24H3

Standard InChI Key:  DCLKCTSNUKUFFY-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: 1171.25

Molecular Weight (Monoisotopic): 1170.4672

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