SID26756983

ID: ALA415914

Chembl Id: CHEMBL415914

Cas Number: 6833-84-7

PubChem CID: 72519

Product Number: Y41574

Max Phase: Preclinical

Molecular Formula: C40H64O12

Molecular Weight: 736.94

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GNF-Pf-1094 | nonactin|Werramycin-A|6833-84-7|Antibiotic from Actinomycete|UPJOHN 170T, high melting|5342 PFW 19|A 4426|Upjohn 170t (high melting)|TTP24WX8P7|CHEBI:7614|4,13,22,31,37,38,39,40-Octaoxapentacyclo(32.2.1.1(sup 7,10).1(sup 16,19).1(sup 25,28))tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl-, (1R-(1R*,2R*,5R*,7R*,10S*,11S*,14S*,16S*,19R*,20R*,23R*,25R*,28S*,29S*,32S*,34S*))-|GNF-PF-1094|Ammonium ionophore|NSC52141|NSC-52141|NSC-56409|TA-25-M-I|E-79-C|NSC 52141|NSC 56Show More⌵

Canonical SMILES:  C[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1

Standard InChI:  InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-

Standard InChI Key:  RMIXHJPMNBXMBU-QIIXEHPYSA-N

Alternative Forms

1. Parent:

   

   ALA415914

   Nonactin

Molecule Features

Natural Product: Yes

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: 736.94

Molecular Weight (Monoisotopic): 736.4398

AlogP: 6.02

#Rotatable Bonds: ┄

Polar Surface Area: 142.12

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: ┄

Heavy Atoms: 52

QED Weighted: 0.21

Np Likeness Score: 0.50

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Karhu E, Isojärvi J, Vuorela P, Hanski L, Fallarero A..  (2017)  Identification of Privileged Antichlamydial Natural Products by a Ligand-Based Strategy.,  80  (10): [PMID:29043803] [10.1021/acs.jnatprod.6b01052]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays