Muraymycin C1

ID: ALA4286766

Chembl Id: CHEMBL4286766

PubChem CID: 145991805

Max Phase: Preclinical

Molecular Formula: C38H63N11O17

Molecular Weight: 945.98

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](CN)[C@H]1O

Standard InChI:  InChI=1S/C38H63N11O17/c1-14(2)19(33(57)58)47-37(61)48-20(16-7-11-43-36(40)44-16)31(56)46-21(23(51)15(3)4)30(55)42-10-6-9-41-22(34(59)60)27(66-35-29(63-5)24(52)17(13-39)64-35)28-25(53)26(54)32(65-28)49-12-8-18(50)45-38(49)62/h8,12,14-17,19-29,32,35,41,51-54H,6-7,9-11,13,39H2,1-5H3,(H,42,55)(H,46,56)(H,57,58)(H,59,60)(H3,40,43,44)(H,45,50,62)(H2,47,48,61)/t16-,17+,19-,20-,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,35-/m0/s1

Standard InChI Key:  GOFOFDWFFIGTML-IZAYEQDHSA-N

Alternative Forms

1. Parent:

   

   ALA4286766

   ---

Molecule Features

Natural Product: Yes

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: 945.98

Molecular Weight (Monoisotopic): 945.4403

AlogP: -6.69

#Rotatable Bonds: 23

Polar Surface Area: 432.59

Molecular Species: ZWITTERION

HBA: 19

HBD: 16

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.24

CX Basic pKa: 11.02

CX LogP: -10.25

CX LogD: -11.39

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.05

Np Likeness Score: 0.78

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