ID: ALA3856124
PubChem CID: 134130686
Max Phase: Preclinical
Molecular Formula: C110H147N23O37S
Molecular Weight: 2415.58
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)NCCCCC(=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/C110H147N23O37S/c1-55(2)42-68(119-102(162)76(50-88(146)147)128-105(165)78(52-90(150)151)126-97(157)69(43-59-20-9-7-10-21-59)120-104(164)77(51-89(148)149)127-99(159)72(46-62-53-114-65-25-14-13-24-64(62)65)123-95(155)67(36-41-171-6)116-58(5)136)96(156)124-73(47-83(111)138)100(160)122-71(44-60-22-11-8-12-23-60)106(166)130-91(57(4)135)108(168)113-37-16-15-29-84(139)131-38-19-28-82(131)110(170)133-40-18-27-81(133)107(167)115-56(3)93(153)118-74(48-86(142)143)101(161)117-66(34-35-85(140)141)94(154)125-75(49-87(144)145)103(163)121-70(45-61-30-32-63(137)33-31-61)98(158)129-79(54-134)109(169)132-39-17-26-80(132)92(112)152/h7-14,20-25,30-33,53,55-57,66-82,91,114,134-135,137H,15-19,26-29,34-52,54H2,1-6H3,(H2,111,138)(H2,112,152)(H,113,168)(H,115,167)(H,116,136)(H,117,161)(H,118,153)(H,119,162)(H,120,164)(H,121,163)(H,122,160)(H,123,155)(H,124,156)(H,125,154)(H,126,157)(H,127,159)(H,128,165)(H,129,158)(H,130,166)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/t56-,57+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,91?/m0/s1
Standard InChI Key: USYYHAOZOBQWGB-MRXRTHIJSA-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: 2415.58 | Molecular Weight (Monoisotopic): 2414.0049 | 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):