ID: ALA3856133
PubChem CID: 134130853
Max Phase: Preclinical
Molecular Formula: C114H147N23O36S2
Molecular Weight: 2479.69
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)NCc1cccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=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](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(N)=O)c1
Standard InChI: InChI=1S/C114H147N23O36S2/c1-58(2)43-73(124-107(166)81(52-92(148)149)133-110(169)83(54-94(152)153)131-102(161)75(46-62-21-11-8-12-22-62)126-109(168)82(53-93(150)151)132-104(163)77(48-66-56-117-69-26-14-13-25-68(66)69)128-100(159)71(36-41-174-5)120-60(4)139)101(160)129-78(49-88(115)141)105(164)125-74(45-61-19-9-7-10-20-61)98(157)118-55-64-23-15-24-65(44-64)97(156)122-72(37-42-175-6)112(171)137-40-18-29-87(137)114(173)136-39-17-28-86(136)111(170)119-59(3)96(155)123-79(50-90(144)145)106(165)121-70(34-35-89(142)143)99(158)130-80(51-91(146)147)108(167)127-76(47-63-30-32-67(140)33-31-63)103(162)134-84(57-138)113(172)135-38-16-27-85(135)95(116)154/h7-15,19-26,30-33,44,56,58-59,70-87,117,138,140H,16-18,27-29,34-43,45-55,57H2,1-6H3,(H2,115,141)(H2,116,154)(H,118,157)(H,119,170)(H,120,139)(H,121,165)(H,122,156)(H,123,155)(H,124,166)(H,125,164)(H,126,168)(H,127,167)(H,128,159)(H,129,160)(H,130,158)(H,131,161)(H,132,163)(H,133,169)(H,134,162)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/t59-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m0/s1
Standard InChI Key: DQVXWEAULWZZDY-XOGKBQFTSA-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 |
|---|
| 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: 2479.69 | Molecular Weight (Monoisotopic): 2477.9821 | 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):