Zelkovamycin

ID: ALA5183042

Chembl Id: CHEMBL5183042

PubChem CID: 168278457

Max Phase: Preclinical

Molecular Formula: C36H45N9O9S

Molecular Weight: 779.88

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)CN(C)C1=O

Standard InChI:  InChI=1S/C36H45N9O9S/c1-8-21-30(49)41-22(9-2)34(52)45(6)16-28(48)39-18(3)33-43-25(17-55-33)31(50)42-24(13-20-14-37-23-11-10-12-26(54-7)29(20)23)32(51)44-36(5,19(4)46)35(53)38-15-27(47)40-21/h9-12,14,17-18,21,24,37H,8,13,15-16H2,1-7H3,(H,38,53)(H,39,48)(H,40,47)(H,41,49)(H,42,50)(H,44,51)/b22-9-/t18-,21-,24+,36+/m1/s1

Standard InChI Key:  WGFDJXKDVWXPNP-RZJASHSWSA-N

Alternative Forms

1. Parent:

   

   ALA5183042

   ---

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: 779.88

Molecular Weight (Monoisotopic): 779.3061

AlogP: 0.12

#Rotatable Bonds: 5

Polar Surface Area: 249.89

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.14

CX Basic pKa:

CX LogP: -1.00

CX LogD: -1.00

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.14

Np Likeness Score: 0.86

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