Zelkovamycin J

ID: ALA5187623

Chembl Id: CHEMBL5187623

PubChem CID: 168282738

Max Phase: Preclinical

Molecular Formula: C34H41N9O9S

Molecular Weight: 751.82

Names and Identifiers

Canonical SMILES:  C/C=C1\NC(=O)[C@@H](C)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/C34H41N9O9S/c1-7-20-29(48)36-13-25(45)39-17(3)32-42-23(15-53-32)30(49)41-22(11-19-12-35-21-9-8-10-24(52-6)27(19)21)31(50)43-34(5,18(4)44)33(51)37-14-26(46)38-16(2)28(47)40-20/h7-10,12,15-17,22,35H,11,13-14H2,1-6H3,(H,36,48)(H,37,51)(H,38,46)(H,39,45)(H,40,47)(H,41,49)(H,43,50)/b20-7-/t16-,17-,22+,34+/m1/s1

Standard InChI Key:  FKQFMXCNVFMYFF-UHLWUCGJSA-N

Alternative Forms

1. Parent:

   

   ALA5187623

   ---

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: 751.82

Molecular Weight (Monoisotopic): 751.2748

AlogP: -0.61

#Rotatable Bonds: 4

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: 11.10

CX Basic pKa:

CX LogP: -1.74

CX LogD: -1.74

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.12

Np Likeness Score: 0.98

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