| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582477
Max Phase: Preclinical
Molecular Formula: C107H182N32O24
Molecular Weight: 2300.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
Standard InChI: InChI=1S/C107H182N32O24/c1-10-61(7)86(138-97(154)76(41-42-85(144)145)124-90(147)68(114)52-65-37-39-67(141)40-38-65)104(161)130-74(35-20-26-48-113)95(152)137-87(62(8)11-2)105(162)136-82(56-84(116)143)102(159)129-75(36-27-49-121-107(118)119)94(151)133-80(54-66-57-120-58-122-66)101(158)132-79(53-64-28-13-12-14-29-64)100(157)128-73(34-19-25-47-112)96(153)139-88(63(9)140)106(163)135-78(51-60(5)6)99(156)127-71(32-17-23-45-110)92(149)125-72(33-18-24-46-111)93(150)134-81(55-83(115)142)103(160)131-77(50-59(3)4)98(155)126-70(31-16-22-44-109)91(148)123-69(89(117)146)30-15-21-43-108/h12-14,28-29,37-40,57-63,68-82,86-88,140-141H,10-11,15-27,30-36,41-56,108-114H2,1-9H3,(H2,115,142)(H2,116,143)(H2,117,146)(H,120,122)(H,123,148)(H,124,147)(H,125,149)(H,126,155)(H,127,156)(H,128,157)(H,129,159)(H,130,161)(H,131,160)(H,132,158)(H,133,151)(H,134,150)(H,135,163)(H,136,162)(H,137,152)(H,138,154)(H,139,153)(H,144,145)(H4,118,119,121)/t61-,62-,63+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1
Standard InChI Key: WKXBSXDVFOXULW-XABTXBPESA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
Streptococcus sanguinis 314 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Streptococcus mutans 2687 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 2300.83 | Molecular Weight (Monoisotopic): 2299.4005 | 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. Li C, Zhu C, Ren B, Yin X, Shim SH, Gao Y, Zhu J, Zhao P, Liu C, Yu R, Xia X, Zhang L.. (2019) Two optimized antimicrobial peptides with therapeutic potential for clinical antibiotic-resistant Staphylococcus aureus., 183 [PMID:31520928] [10.1016/j.ejmech.2019.111686] |
Source
Source(1):