Thielocin B1

ID: ALA4435319

Chembl Id: CHEMBL4435319

Cas Number: 144118-26-3

PubChem CID: 101495309

Max Phase: Preclinical

Molecular Formula: C53H58O17

Molecular Weight: 967.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)c(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/C53H58O17/c1-19-23(5)41(30(12)44(63-15)34(19)49(56)57)69-52(61)36-21(3)25(7)40(29(11)46(36)65-17)67-48-27(9)33(38(54)28(10)39(48)55)51(60)68-43-26(8)22(4)37(47(66-18)32(43)14)53(62)70-42-24(6)20(2)35(50(58)59)45(64-16)31(42)13/h54-55H,1-18H3,(H,56,57)(H,58,59)

Standard InChI Key:  BOFISKFABQHONR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435319

   Thielocin B1

Molecule Features

Natural Product: Yes

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: 967.03

Molecular Weight (Monoisotopic): 966.3674

AlogP: 10.30

#Rotatable Bonds: 14

Polar Surface Area: 240.11

Molecular Species: ACID

HBA: 15

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.48

CX Basic pKa: ┄

CX LogP: 14.37

CX LogD: 7.75

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.06

Np Likeness Score: 0.46

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