Zelkovamycin H

ID: ALA5178390

Chembl Id: CHEMBL5178390

PubChem CID: 168277038

Max Phase: Preclinical

Molecular Formula: C34H43N9O8S

Molecular Weight: 737.84

Names and Identifiers

Canonical SMILES:  C/C=C1\NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CC)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/C34H43N9O8S/c1-7-20-30(47)36-14-26(44)37-17(3)29(46)40-21(8-2)34(50)43(5)15-27(45)38-18(4)33-42-24(16-52-33)32(49)41-23(31(48)39-20)12-19-13-35-22-10-9-11-25(51-6)28(19)22/h8-11,13,16-18,20,23,35H,7,12,14-15H2,1-6H3,(H,36,47)(H,37,44)(H,38,45)(H,39,48)(H,40,46)(H,41,49)/b21-8-/t17-,18-,20-,23+/m1/s1

Standard InChI Key:  VPAJLDXVJCDKTN-RMRWGTAXSA-N

Alternative Forms

1. Parent:

   

   ALA5178390

   ---

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: 737.84

Molecular Weight (Monoisotopic): 737.2955

AlogP: 0.16

#Rotatable Bonds: 4

Polar Surface Area: 232.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.53

CX Basic pKa:

CX LogP: -1.19

CX LogD: -1.19

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.18

Np Likeness Score: 0.96

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