Zelkovamycin K

ID: ALA5187836

Chembl Id: CHEMBL5187836

PubChem CID: 168282339

Max Phase: Preclinical

Molecular Formula: C35H43N9O9S

Molecular Weight: 765.85

Names and Identifiers

Canonical SMILES:  C/C=C1\NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C35H43N9O9S/c1-7-20-29(48)37-14-26(46)39-17(3)33-43-24(16-54-33)31(50)42-23(12-19-13-36-22-10-9-11-25(53-6)28(19)22)32(51)44-35(5,18(4)45)34(52)38-15-27(47)40-21(8-2)30(49)41-20/h7,9-11,13,16-17,21,23,36H,8,12,14-15H2,1-6H3,(H,37,48)(H,38,52)(H,39,46)(H,40,47)(H,41,49)(H,42,50)(H,44,51)/b20-7-/t17-,21-,23+,35+/m1/s1

Standard InChI Key:  QVZPXYVDBVJWQO-DURPIYEZSA-N

Alternative Forms

1. Parent:

   

   ALA5187836

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 765.85

Molecular Weight (Monoisotopic): 765.2904

AlogP: -0.22

#Rotatable Bonds: 5

Polar Surface Area: 258.68

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.12

CX Basic pKa:

CX LogP: -1.22

CX LogD: -1.22

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: 0.97

References

1. Hao X, Li S, Wang G, Li J, Peng Z, Zhang Y, Yu L, Gan M..  (2022)  Zelkovamycins F and G, Cyclopeptides with Cα-Methyl-threonine Residues, from an Endophytic Kitasatospora sp.,  85  (7.0): [PMID:35715218] [10.1021/acs.jnatprod.2c00174]

Source

Source(1):

• Scientific Literature