gageostatin A

ID: ALA4295064

Chembl Id: CHEMBL4295064

PubChem CID: 139585758

Max Phase: Preclinical

Molecular Formula: C52H93N7O14

Molecular Weight: 1040.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C52H93N7O14/c1-13-34(12)19-17-15-14-16-18-20-35(60)27-42(61)53-36(21-22-43(62)63)46(66)54-37(23-29(2)3)47(67)56-39(25-31(6)7)50(70)59-45(33(10)11)51(71)57-40(28-44(64)65)49(69)55-38(24-30(4)5)48(68)58-41(52(72)73)26-32(8)9/h29-41,45,60H,13-28H2,1-12H3,(H,53,61)(H,54,66)(H,55,69)(H,56,67)(H,57,71)(H,58,68)(H,59,70)(H,62,63)(H,64,65)(H,72,73)/t34?,35-,36+,37+,38+,39+,40+,41+,45-/m1/s1

Standard InChI Key:  ASKJUGVPESKJDD-YNEMRZIYSA-N

Alternative Forms

1. Parent:

   

   ALA4295064

   ---

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: 1040.35

Molecular Weight (Monoisotopic): 1039.6781

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. Schinke C, Martins T, Queiroz SCN, Melo IS, Reyes FGR..  (2017)  Antibacterial Compounds from Marine Bacteria, 2010-2015.,  80  (4): [PMID:28362500] [10.1021/acs.jnatprod.6b00235]

2. Kaspar F, Neubauer P, Gimpel M..  (2019)  Bioactive Secondary Metabolites from Bacillus subtilis: A Comprehensive Review.,  82  (7): [PMID:31287310] [10.1021/acs.jnatprod.9b00110]

3. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature