ID: ALA3856134
PubChem CID: 134130854
Max Phase: Preclinical
Molecular Formula: C111H149N23O37S
Molecular Weight: 2429.60
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)NC(C(=O)NCCC[C@@H](C)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)[C@@H](C)O
Standard InChI: InChI=1S/C111H149N23O37S/c1-55(2)42-69(120-102(162)77(50-88(146)147)129-105(165)79(52-90(150)151)127-97(157)70(43-60-21-10-8-11-22-60)121-104(164)78(51-89(148)149)128-99(159)73(46-63-53-115-66-26-15-14-25-65(63)66)124-95(155)68(36-41-172-7)117-59(6)137)96(156)125-74(47-84(112)139)100(160)123-72(44-61-23-12-9-13-24-61)106(166)131-91(58(5)136)108(168)114-37-16-20-56(3)109(169)134-40-19-29-83(134)111(171)133-39-18-28-82(133)107(167)116-57(4)93(153)119-75(48-86(142)143)101(161)118-67(34-35-85(140)141)94(154)126-76(49-87(144)145)103(163)122-71(45-62-30-32-64(138)33-31-62)98(158)130-80(54-135)110(170)132-38-17-27-81(132)92(113)152/h8-15,21-26,30-33,53,55-58,67-83,91,115,135-136,138H,16-20,27-29,34-52,54H2,1-7H3,(H2,112,139)(H2,113,152)(H,114,168)(H,116,167)(H,117,137)(H,118,161)(H,119,153)(H,120,162)(H,121,164)(H,122,163)(H,123,160)(H,124,155)(H,125,156)(H,126,154)(H,127,157)(H,128,159)(H,129,165)(H,130,158)(H,131,166)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/t56-,57+,58-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,91?/m1/s1
Standard InChI Key: DAGSWVQNGBUOAE-NUNAXFQBSA-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: 2429.60 | Molecular Weight (Monoisotopic): 2428.0205 | 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):