ID: ALA2229104
Max Phase: Preclinical
Molecular Formula: C49H75N9O16
Molecular Weight: 1046.19
Molecule Type: Unknown
Associated Items:
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: |
| 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(1):
