ID: ALA2229105
Max Phase: Preclinical
Molecular Formula: C48H73N9O16
Molecular Weight: 1032.16
Molecule Type: Unknown
Associated Items:
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
| 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: 1032.16 | Molecular Weight (Monoisotopic): 1031.5175 | 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):
