Saccharochelin E

ID: ALA4848278

PubChem CID: 164617740

Max Phase: Preclinical

Molecular Formula: C34H61N7O11

Molecular Weight: 743.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@@H](CCCN(O)C=O)C(=O)N[C@@H](CO)C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC1=O

Standard InChI:  InChI=1S/C34H61N7O11/c1-2-3-4-5-6-7-8-9-10-11-12-19-30(45)35-26(16-13-20-39(50)24-43)31(46)38-29(23-42)34(49)41(52)22-15-18-28-33(48)36-27(32(47)37-28)17-14-21-40(51)25-44/h24-29,42,50-52H,2-23H2,1H3,(H,35,45)(H,36,48)(H,37,47)(H,38,46)/t26-,27-,28-,29-/m0/s1

Standard InChI Key:  ZEZMMLAWSYXXQV-DZUOILHNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848278

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 743.90

Molecular Weight (Monoisotopic): 743.4429

AlogP: 0.89

#Rotatable Bonds: 31

Polar Surface Area: 258.25

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.93

CX Basic pKa: ┄

CX LogP: 0.02

CX LogD: -0.10

Aromatic Rings: ┄

Heavy Atoms: 52

QED Weighted: 0.02

Np Likeness Score: 0.38

References

1. Shen Q, Dai G, Ravichandran V, Liu Y, Zhong L, Sui H, Ren X, Jiao N, Zhang Y, Zhou H, Bian X..  (2021)  Saccharochelins A-H, Cytotoxic Amphiphilic Siderophores from the Rare Marine Actinomycete Saccharothrix sp. D09.,  84  (8.0): [PMID:34323485] [10.1021/acs.jnatprod.1c00155]

Source

Source(1):

• Scientific Literature