ID: ALA3856129
PubChem CID: 134130849
Max Phase: Preclinical
Molecular Formula: C111H149N23O36S2
Molecular Weight: 2445.67
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)NCCCCC(=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/C111H149N23O36S2/c1-57(2)44-70(121-104(163)78(52-90(146)147)130-107(166)80(54-92(150)151)128-99(158)72(46-61-22-11-8-12-23-61)123-106(165)79(53-91(148)149)129-101(160)74(48-63-55-115-66-25-14-13-24-65(63)66)125-97(156)68(36-42-171-5)117-59(4)136)98(157)126-75(49-85(112)138)102(161)122-71(45-60-20-9-7-10-21-60)95(154)114-38-16-15-29-86(139)118-69(37-43-172-6)109(168)134-41-19-28-84(134)111(170)133-40-18-27-83(133)108(167)116-58(3)94(153)120-76(50-88(142)143)103(162)119-67(34-35-87(140)141)96(155)127-77(51-89(144)145)105(164)124-73(47-62-30-32-64(137)33-31-62)100(159)131-81(56-135)110(169)132-39-17-26-82(132)93(113)152/h7-14,20-25,30-33,55,57-58,67-84,115,135,137H,15-19,26-29,34-54,56H2,1-6H3,(H2,112,138)(H2,113,152)(H,114,154)(H,116,167)(H,117,136)(H,118,139)(H,119,162)(H,120,153)(H,121,163)(H,122,161)(H,123,165)(H,124,164)(H,125,156)(H,126,157)(H,127,155)(H,128,158)(H,129,160)(H,130,166)(H,131,159)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/t58-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
Standard InChI Key: WZFKAZVQVXJLIG-HDVWTYQSSA-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: 2445.67 | Molecular Weight (Monoisotopic): 2443.9977 | 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):