ID: ALA4743786
PubChem CID: 156580820
Max Phase: Preclinical
Molecular Formula: C66H114N12O20
Molecular Weight: 1395.70
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCC[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(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C
Standard InChI: InChI=1S/C66H114N12O20/c1-15-16-17-18-19-20-40(80)30-51(82)68-43(25-33(2)3)57(88)74-48(31-53(85)86)62(93)78-55-39(14)98-66(97)42(22-24-52(83)84)70-64(95)54(38(12)13)77-61(92)47(29-37(10)11)71-56(87)41(21-23-50(67)81)69-58(89)44(26-34(4)5)73-63(94)49(32-79)76-60(91)45(27-35(6)7)72-59(90)46(28-36(8)9)75-65(55)96/h33-49,54-55,79-80H,15-32H2,1-14H3,(H2,67,81)(H,68,82)(H,69,89)(H,70,95)(H,71,87)(H,72,90)(H,73,94)(H,74,88)(H,75,96)(H,76,91)(H,77,92)(H,78,93)(H,83,84)(H,85,86)/t39-,40+,41-,42+,43-,44+,45-,46-,47+,48-,49-,54+,55-/m1/s1
Standard InChI Key: PECYDWCMECOEMQ-FHIPJIAQSA-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: 1395.70 | Molecular Weight (Monoisotopic): 1394.8272 | 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):