gageopeptin A

ID: ALA3601628

Chembl Id: CHEMBL3601628

PubChem CID: 122185045

Max Phase: Preclinical

Molecular Formula: C53H93N7O13

Molecular Weight: 1036.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)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)O1

Standard InChI:  InChI=1S/C53H93N7O13/c1-13-34(10)27-35(11)20-18-16-14-15-17-19-21-37-28-43(61)55-38(22-23-44(62)63)48(67)60-46(33(8)9)52(71)58-39(24-30(2)3)49(68)54-36(12)47(66)56-41(29-45(64)65)51(70)57-40(25-31(4)5)50(69)59-42(26-32(6)7)53(72)73-37/h30-42,46H,13-29H2,1-12H3,(H,54,68)(H,55,61)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,62,63)(H,64,65)/t34?,35?,36-,37+,38-,39-,40-,41-,42-,46-/m0/s1

Standard InChI Key:  LFRPJDOOHUTCTH-JNTZLSNWSA-N

Alternative Forms

1. Parent:

   

   ALA3601628

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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: 1036.36

Molecular Weight (Monoisotopic): 1035.6831

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

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Np Likeness Score:

References

1. Tareq FS, Hasan CM, Lee HS, Lee YJ, Lee JS, Surovy MZ, Islam MT, Shin HJ..  (2015)  Gageopeptins A and B, new inhibitors of zoospore motility of the phytopathogen Phytophthora capsici from a marine-derived bacterium Bacillus sp. 109GGC020.,  25  (16): [PMID:26071635] [10.1016/j.bmcl.2015.05.070]

Source

Source(1):

• Scientific Literature