ID: ALA503567
PubChem CID: 16179298
Max Phase: Preclinical
Molecular Formula: C88H146N36O20S4
Molecular Weight: 2156.64
Molecule Type: Protein
Associated Items:
Synonyms: Protegrin 1 | CHEMBL503567
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
Standard InChI: InChI=1S/C88H146N36O20S4/c1-44(2)34-56(116-69(130)51(19-11-29-103-84(92)93)111-64(127)38-108-63(126)37-109-68(129)50(89)18-10-28-102-83(90)91)73(134)119-60-41-146-148-43-62(79(140)123-66(45(3)4)80(141)110-39-65(128)112-55(82(143)144)23-15-33-107-88(100)101)122-81(142)67(46(5)6)124-78(139)61-42-147-145-40-59(120-75(136)58(118-77(60)138)36-48-24-26-49(125)27-25-48)76(137)115-53(21-13-31-105-86(96)97)71(132)113-52(20-12-30-104-85(94)95)70(131)114-54(22-14-32-106-87(98)99)72(133)117-57(74(135)121-61)35-47-16-8-7-9-17-47/h7-9,16-17,24-27,44-46,50-62,66-67,125H,10-15,18-23,28-43,89H2,1-6H3,(H,108,126)(H,109,129)(H,110,141)(H,111,127)(H,112,128)(H,113,132)(H,114,131)(H,115,137)(H,116,130)(H,117,133)(H,118,138)(H,119,134)(H,120,136)(H,121,135)(H,122,142)(H,123,140)(H,124,139)(H,143,144)(H4,90,91,102)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-/m0/s1
Standard InChI Key: KAFGYXORACVKTE-UEDJBKKJSA-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 |
|---|
| 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: Protein | 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: 2156.64 | Molecular Weight (Monoisotopic): 2155.0397 | 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. Mount KL, Townsend CA, Bauer ME.. (2007) Haemophilus ducreyi is resistant to human antimicrobial peptides., 51 (9): [PMID:17620373] [10.1128/aac.00473-07] |
Source(1):