Saccharochelin B

ID: ALA4860365

PubChem CID: 164612003

Max Phase: Preclinical

Molecular Formula: C32H57N7O11

Molecular Weight: 715.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCCCCCCCC(=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/C32H57N7O11/c1-23(2)12-7-5-3-4-6-8-16-28(43)33-24(13-9-17-37(48)21-41)29(44)36-27(20-40)32(47)39(50)19-11-15-26-31(46)34-25(30(45)35-26)14-10-18-38(49)22-42/h21-27,40,48-50H,3-20H2,1-2H3,(H,33,43)(H,34,46)(H,35,45)(H,36,44)/t24-,25-,26-,27-/m0/s1

Standard InChI Key:  LZVVUUWVABZKAU-FWEHEUNISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4860365

   ---

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: 715.85

Molecular Weight (Monoisotopic): 715.4116

AlogP: -0.04

#Rotatable Bonds: 28

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: -1.03

CX LogD: -1.15

Aromatic Rings: ┄

Heavy Atoms: 50

QED Weighted: 0.02

Np Likeness Score: 0.44

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