Bacillomycin D(C14)

ID: ALA2229105

Chembl Id: CHEMBL2229105

PubChem CID: 76333208

Max Phase: Preclinical

Molecular Formula: C48H73N9O16

Molecular Weight: 1032.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(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/C48H73N9O16/c1-26(2)11-8-6-4-5-7-9-12-29-22-38(62)51-33(24-40(65)66)44(69)53-32(21-28-14-16-30(60)17-15-28)43(68)54-34(23-37(49)61)48(73)57-20-10-13-36(57)46(71)52-31(18-19-39(63)64)42(67)55-35(25-58)45(70)56-41(27(3)59)47(72)50-29/h14-17,26-27,29,31-36,41,58-60H,4-13,18-25H2,1-3H3,(H2,49,61)(H,50,72)(H,51,62)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,63,64)(H,65,66)/t27-,29?,31+,32-,33+,34-,35-,36+,41+/m1/s1

Standard InChI Key:  HLSPZWSBIMJSOK-LPBBGKEJSA-N

Alternative Forms

1. Parent:

   

   ALA2229105

   BACILLOMYCIN D(C14)

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: 1032.16

Molecular Weight (Monoisotopic): 1031.5175

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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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