Zelkovamycin I

ID: ALA5197922

Chembl Id: CHEMBL5197922

PubChem CID: 168288605

Max Phase: Preclinical

Molecular Formula: C35H43N9O9S

Molecular Weight: 765.85

Names and Identifiers

Canonical SMILES:  C=C1NC(=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/C35H43N9O9S/c1-8-21-29(48)39-18(3)33(51)44(6)15-27(47)38-17(2)32-42-24(16-54-32)30(49)41-23(12-20-13-36-22-10-9-11-25(53-7)28(20)22)31(50)43-35(5,19(4)45)34(52)37-14-26(46)40-21/h9-11,13,16-17,21,23,36H,3,8,12,14-15H2,1-2,4-7H3,(H,37,52)(H,38,47)(H,39,48)(H,40,46)(H,41,49)(H,43,50)/t17-,21-,23+,35+/m1/s1

Standard InChI Key:  UIJFJALYILQKHY-AOVHFKGCSA-N

Alternative Forms

1. Parent:

   

   ALA5197922

   ---

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: -0.27

#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: 11.12

CX Basic pKa:

CX LogP: -1.38

CX LogD: -1.38

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: 0.85

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