gageopeptin B

ID: ALA3601629

Chembl Id: CHEMBL3601629

PubChem CID: 122185046

Max Phase: Preclinical

Molecular Formula: C52H91N7O13

Molecular Weight: 1022.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)CCCCCCCCCC[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/C52H91N7O13/c1-12-34(10)21-19-17-15-13-14-16-18-20-22-36-28-42(60)54-37(23-24-43(61)62)47(66)59-45(33(8)9)51(70)57-38(25-30(2)3)48(67)53-35(11)46(65)55-40(29-44(63)64)50(69)56-39(26-31(4)5)49(68)58-41(27-32(6)7)52(71)72-36/h30-41,45H,12-29H2,1-11H3,(H,53,67)(H,54,60)(H,55,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,61,62)(H,63,64)/t34?,35-,36+,37-,38-,39-,40-,41-,45-/m0/s1

Standard InChI Key:  ZJBYJHYERISUES-SMHJRWHVSA-N

Alternative Forms

1. Parent:

   

   ALA3601629

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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: 1022.34

Molecular Weight (Monoisotopic): 1021.6675

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

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