ID: ALA3856125
PubChem CID: 134130687
Max Phase: Preclinical
Molecular Formula: C99H137N19O32S2
Molecular Weight: 2169.42
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)NCCCCCCCCCCCC(=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/C99H137N19O32S2/c1-54(85(136)107-69(48-80(127)128)92(143)106-62(34-35-78(123)124)87(138)112-70(49-81(129)130)93(144)109-66(45-57-30-32-59(121)33-31-57)90(141)115-73(53-119)98(149)116-39-19-26-74(116)84(100)135)103-96(147)75-27-20-40-117(75)99(150)76-28-21-41-118(76)97(148)64(37-43-152-4)105-77(122)29-15-10-8-6-5-7-9-11-18-38-101-86(137)68(47-79(125)126)111-95(146)72(51-83(133)134)113-89(140)65(44-56-22-13-12-14-23-56)108-94(145)71(50-82(131)132)114-91(142)67(46-58-52-102-61-25-17-16-24-60(58)61)110-88(139)63(36-42-151-3)104-55(2)120/h12-14,16-17,22-25,30-33,52,54,62-76,102,119,121H,5-11,15,18-21,26-29,34-51,53H2,1-4H3,(H2,100,135)(H,101,137)(H,103,147)(H,104,120)(H,105,122)(H,106,143)(H,107,136)(H,108,145)(H,109,144)(H,110,139)(H,111,146)(H,112,138)(H,113,140)(H,114,142)(H,115,141)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t54-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1
Standard InChI Key: NPYAFMQJDJQLDM-KJLBBCKYSA-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: 2169.42 | Molecular Weight (Monoisotopic): 2167.9118 | 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):