ID: ALA4778670
PubChem CID: 156580823
Max Phase: Preclinical
Molecular Formula: C69H120N12O20
Molecular Weight: 1437.78
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C
Standard InChI: InChI=1S/C69H120N12O20/c1-15-17-18-19-20-21-22-23-43(83)33-54(85)71-46(28-36(3)4)60(91)77-51(34-56(88)89)65(96)81-58-42(14)101-69(100)45(25-27-55(86)87)73-67(98)57(41(13)16-2)80-64(95)50(32-40(11)12)74-59(90)44(24-26-53(70)84)72-61(92)47(29-37(5)6)76-66(97)52(35-82)79-63(94)48(30-38(7)8)75-62(93)49(31-39(9)10)78-68(58)99/h36-52,57-58,82-83H,15-35H2,1-14H3,(H2,70,84)(H,71,85)(H,72,92)(H,73,98)(H,74,90)(H,75,93)(H,76,97)(H,77,91)(H,78,99)(H,79,94)(H,80,95)(H,81,96)(H,86,87)(H,88,89)/t41-,42+,43-,44+,45-,46+,47-,48+,49+,50-,51+,52+,57-,58+/m0/s1
Standard InChI Key: YTFQPQJITWJRMB-NGNLIAESSA-N
Molfile:
RDKit 2D
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M END| 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: 1437.78 | Molecular Weight (Monoisotopic): 1436.8742 | 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. Marner M,Patras MA,Kurz M,Zubeil F,Förster F,Schuler S,Bauer A,Hammann P,Vilcinskas A,Schäberle TF,Glaeser J. (2020) Molecular Networking-Guided Discovery and Characterization of Stechlisins, a Group of Cyclic Lipopeptides from a Pseudomonas sp., 83 (9.0): [PMID:32822175] [10.1021/acs.jnatprod.0c00263] |
Source(1):