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ID: ALA524865
Max Phase: Preclinical
Molecular Formula: C87H151N21O18S2
Molecular Weight: 1843.43
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Standard InChI: InChI=1S/C87H151N21O18S2/c1-48(2)42-65(73(93)112)102-74(113)53(10)96-78(117)63(34-40-127-13)100-86(125)71(54(11)109)107-70(111)47-94-77(116)66(43-49(3)4)104-80(119)61(32-19-23-38-90)97-79(118)60(31-18-22-37-89)98-83(122)68(45-51(7)8)105-81(120)64(35-41-128-14)101-87(126)72(55(12)110)108-82(121)62(33-20-24-39-91)99-85(124)69(46-57-28-25-27-56-26-15-16-29-58(56)57)106-84(123)67(44-50(5)6)103-75(114)52(9)95-76(115)59(92)30-17-21-36-88/h15-16,25-29,48-55,59-69,71-72,109-110H,17-24,30-47,88-92H2,1-14H3,(H2,93,112)(H,94,116)(H,95,115)(H,96,117)(H,97,118)(H,98,122)(H,99,124)(H,100,125)(H,101,126)(H,102,113)(H,103,114)(H,104,119)(H,105,120)(H,106,123)(H,107,111)(H,108,121)/t52-,53-,54+,55+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-,72-/m0/s1
Standard InChI Key: ZHRGGPMVSOYBRO-VVGNHOTLSA-N
Associated Targets(non-human)
Stenotrophomonas maltophilia 1743 Activities
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Pseudomonas aeruginosa 123386 Activities
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Burkholderia cepacia 649 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Candida albicans 78123 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1843.43 | Molecular Weight (Monoisotopic): 1842.0987 | 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: |
References
| 1. Savoia D, Guerrini R, Marzola E, Salvadori S.. (2008) Synthesis and antimicrobial activity of dermaseptin S1 analogues., 16 (17): [PMID:18676150] [10.1016/j.bmc.2008.07.032] |
Source
Source(1):