Timicosin

ID: ALA1255714

Chembl Id: CHEMBL1255714

PubChem CID: 52945816

Max Phase: Preclinical

Molecular Formula: C45H78N2O13

Molecular Weight: 855.12

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Timicosin | TIMICOSIN|CHEMBL1255714

Canonical SMILES:  CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC

Standard InChI:  InChI=1S/C45H78N2O13/c1-13-34-35(59-45-43(55-12)42(54-11)39(52)30(8)57-45)19-24(2)14-15-32(48)27(5)20-31(16-17-47-22-25(3)18-26(4)23-47)41(28(6)33(49)21-36(50)58-34)60-44-40(53)37(46(9)10)38(51)29(7)56-44/h14-15,19,25-31,33-35,37-45,49,51-53H,13,16-18,20-23H2,1-12H3/b15-14+,24-19+/t25-,26+,27-,28+,29-,30-,31+,33-,34-,35+,37+,38-,39-,40-,41-,42-,43-,44+,45+/m1/s1

Standard InChI Key:  ZMOUALJOEYJPSZ-BDMZYGHZSA-N

Alternative Forms

1. Parent:

   

   ALA1255714

   TIMICOSIN

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 855.12

Molecular Weight (Monoisotopic): 854.5504

AlogP: 3.09

#Rotatable Bonds: 11

Polar Surface Area: 186.15

Molecular Species: BASE

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa: 9.57

CX LogP: 4.30

CX LogD: 1.50

Aromatic Rings: ┄

Heavy Atoms: 60

QED Weighted: 0.22

Np Likeness Score: 1.31

References

1. Watanabe T, Kurata I, Hayashi C, Igarashi M, Sawa R, Takahashi Y, Akamatsu Y..  (2010)  The synthesis of paleic acid, an antimicrobial agent effective against Mannheimia and Pasteurella, and its structurally related derivatives.,  20  (19): [PMID:20728353] [10.1016/j.bmcl.2010.07.115]

Source

Source(1):

• Scientific Literature