ID: ALA2063002

Max Phase: Preclinical

Molecular Formula: C75H114O27

Molecular Weight: 1447.71

Molecule Type: Small molecule

Representations

Synonyms (1): Langkolide
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)O[C@H]1C[C@@H](O)C[C@H](O)C[C@@H](O)[C@@H]2O[C@H]2[C@@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)O[C@H]2CC[C@H](O[C@@H]3CC[C@@H](OC(=O)[C@H](C)[C@@H](O)/C(C)=C/c4ccc5c(c4)C(=O)C=CC5=O)[C@H](C)O3)[C@H](C)O2)OC(=O)/C=C/[C@H](C)[C@@H](O)C[C@H](O)/C=C/CC[C@@H](C)[C@@H](O)[C@H](O)[C@@]2(O)O[C@@H](C1)C[C@@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C75H114O27/c1-35-17-24-62(85)100-69(42(8)70-71(101-70)58(83)32-50(79)29-49(78)30-51(97-46(12)76)33-52-34-59(84)72(90)75(93,102-52)73(91)66(87)36(2)15-13-14-16-48(77)31-57(35)82)40(6)68(89)39(5)67(88)38(4)43(9)94-63-25-22-60(44(10)95-63)98-64-26-23-61(45(11)96-64)99-74(92)41(7)65(86)37(3)27-47-18-19-53-54(28-47)56(81)21-20-55(53)80/h14,16-21,24,27-28,35-36,38-45,48-52,57-61,63-73,77-79,82-84,86-91,93H,13,15,22-23,25-26,29-34H2,1-12H3/b16-14+,24-17+,37-27+/t35-,36+,38-,39+,40-,41+,42-,43+,44-,45-,48+,49-,50-,51-,52-,57-,58+,59+,60-,61+,63+,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,75-/m0/s1

Standard InChI Key:  OKYZPPPUAQTHME-QCSWNJHXSA-N

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

Properties

Molecular Weight: 1447.71

Molecular Weight (Monoisotopic): 1446.7547

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. Helaly SE, Kulik A, Zinecker H, Ramachandaran K, Tan GY, Imhoff JF, Süssmuth RD, Fiedler HP, Sabaratnam V..  (2012)  Langkolide, a 32-membered macrolactone antibiotic produced by Streptomyces sp. Acta 3062.,  75  (6): [PMID:22642587] [10.1021/np200580g]

Source

Source(1):

• Scientific Literature