Bacillomycin D(C15)

ID: ALA2229104

Chembl Id: CHEMBL2229104

PubChem CID: 76311472

Max Phase: Preclinical

Molecular Formula: C49H75N9O16

Molecular Weight: 1046.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)CCCCCCCCC1CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1

Standard InChI:  InChI=1S/C49H75N9O16/c1-4-27(2)12-9-7-5-6-8-10-13-30-23-39(63)52-34(25-41(66)67)45(70)54-33(22-29-15-17-31(61)18-16-29)44(69)55-35(24-38(50)62)49(74)58-21-11-14-37(58)47(72)53-32(19-20-40(64)65)43(68)56-36(26-59)46(71)57-42(28(3)60)48(73)51-30/h15-18,27-28,30,32-37,42,59-61H,4-14,19-26H2,1-3H3,(H2,50,62)(H,51,73)(H,52,63)(H,53,72)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,64,65)(H,66,67)/t27?,28-,30?,32+,33-,34+,35-,36-,37+,42+/m1/s1

Standard InChI Key:  ORAPMGVFAFDLOX-XUQNTMSWSA-N

Alternative Forms

1. Parent:

   

   ALA2229104

   BACILLOMYCIN D(C15)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1046.19

Molecular Weight (Monoisotopic): 1045.5332

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Yuan J, Li B, Zhang N, Waseem R, Shen Q, Huang Q..  (2012)  Production of bacillomycin- and macrolactin-type antibiotics by Bacillus amyloliquefaciens NJN-6 for suppressing soilborne plant pathogens.,  60  (12): [PMID:22385216] [10.1021/jf204868z]

Source

Source(1):

• Scientific Literature