ID: ALA3856128
PubChem CID: 134130848
Max Phase: Preclinical
Molecular Formula: C112H151N23O36S2
Molecular Weight: 2459.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
Standard InChI: InChI=1S/C112H151N23O36S2/c1-57(2)44-71(122-105(164)79(52-91(147)148)131-108(167)81(54-93(151)152)129-100(159)73(46-62-23-12-9-13-24-62)124-107(166)80(53-92(149)150)130-102(161)75(48-64-55-115-67-26-15-14-25-66(64)67)126-97(156)69(37-42-172-6)118-60(5)137)99(158)127-76(49-86(113)139)103(162)123-72(45-61-21-10-8-11-22-61)98(157)116-58(3)20-16-30-87(140)119-70(38-43-173-7)110(169)135-41-19-29-85(135)112(171)134-40-18-28-84(134)109(168)117-59(4)95(154)121-77(50-89(143)144)104(163)120-68(35-36-88(141)142)96(155)128-78(51-90(145)146)106(165)125-74(47-63-31-33-65(138)34-32-63)101(160)132-82(56-136)111(170)133-39-17-27-83(133)94(114)153/h8-15,21-26,31-34,55,57-59,68-85,115,136,138H,16-20,27-30,35-54,56H2,1-7H3,(H2,113,139)(H2,114,153)(H,116,157)(H,117,168)(H,118,137)(H,119,140)(H,120,163)(H,121,154)(H,122,164)(H,123,162)(H,124,166)(H,125,165)(H,126,156)(H,127,158)(H,128,155)(H,129,159)(H,130,161)(H,131,167)(H,132,160)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/t58-,59-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m0/s1
Standard InChI Key: QZVYYLNMGMZLQK-HSMSIHMLSA-N
Molfile:
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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: Small molecule | 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: 2459.70 | Molecular Weight (Monoisotopic): 2458.0134 | 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. Attwood MR, Conway EA, Dunsdon RM, Greening JR, Handa BK, Jones PS, Jordan SC, Keech E, Wilson FX. (1997) Peptide based inhibitors of interleukin-8: structural simplification and enhanced potency, 7 (4): [10.1016/S0960-894X(97)00036-X] |
Source(1):