Muraymycin C6

ID: ALA4284923

Chembl Id: CHEMBL4284923

PubChem CID: 145993048

Max Phase: Preclinical

Molecular Formula: C40H65N11O18

Molecular Weight: 988.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](O)C(C)C)C(=O)O)O[C@H](CNC(C)=O)[C@H]1O

Standard InChI:  InChI=1S/C40H65N11O18/c1-15(2)21(35(60)61)49-39(64)50-22(18-8-12-44-38(41)46-18)33(59)48-23(25(54)16(3)4)32(58)43-11-7-10-42-24(36(62)63)29(69-37-31(66-6)26(55)19(67-37)14-45-17(5)52)30-27(56)28(57)34(68-30)51-13-9-20(53)47-40(51)65/h9,13,15-16,18-19,21-31,34,37,42,54-57H,7-8,10-12,14H2,1-6H3,(H,43,58)(H,45,52)(H,48,59)(H,60,61)(H,62,63)(H3,41,44,46)(H,47,53,65)(H2,49,50,64)/t18-,19+,21-,22-,23-,24-,25-,26+,27-,28+,29-,30-,31+,34+,37-/m0/s1

Standard InChI Key:  ZLESIXPPLUNLCM-YUSYNUEUSA-N

Alternative Forms

1. Parent:

   

   ALA4284923

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 988.02

Molecular Weight (Monoisotopic): 987.4509

AlogP: -6.51

#Rotatable Bonds: 24

Polar Surface Area: 435.67

Molecular Species: ZWITTERION

HBA: 19

HBD: 16

#RO5 Violations: 3

HBA (Lipinski): 29

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.35

CX Basic pKa: 15.33

CX LogP: -10.10

CX LogD: -10.11

Aromatic Rings: 1

Heavy Atoms: 69

QED Weighted: 0.04

Np Likeness Score: 0.68

References

1. Cui Z, Wang X, Koppermann S, Thorson JS, Ducho C, Van Lanen SG..  (2018)  Antibacterial Muraymycins from Mutant Strains of Streptomyces sp. NRRL 30471.,  81  (4): [PMID:29553733] [10.1021/acs.jnatprod.7b01054]

Source

Source(1):

• Scientific Literature