ID: ALA3856126
PubChem CID: 134130688
Max Phase: Preclinical
Molecular Formula: C95H129N19O32S2
Molecular Weight: 2113.31
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)NCCCCCCCC(=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/C95H129N19O32S2/c1-50(81(132)103-65(44-76(123)124)88(139)102-58(30-31-74(119)120)83(134)108-66(45-77(125)126)89(140)105-62(41-53-26-28-55(117)29-27-53)86(137)111-69(49-115)94(145)112-35-15-22-70(112)80(96)131)99-92(143)71-23-16-36-113(71)95(146)72-24-17-37-114(72)93(144)60(33-39-148-4)101-73(118)25-11-6-5-7-14-34-97-82(133)64(43-75(121)122)107-91(142)68(47-79(129)130)109-85(136)61(40-52-18-9-8-10-19-52)104-90(141)67(46-78(127)128)110-87(138)63(42-54-48-98-57-21-13-12-20-56(54)57)106-84(135)59(32-38-147-3)100-51(2)116/h8-10,12-13,18-21,26-29,48,50,58-72,98,115,117H,5-7,11,14-17,22-25,30-47,49H2,1-4H3,(H2,96,131)(H,97,133)(H,99,143)(H,100,116)(H,101,118)(H,102,139)(H,103,132)(H,104,141)(H,105,140)(H,106,135)(H,107,142)(H,108,134)(H,109,136)(H,110,138)(H,111,137)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)/t50-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
Standard InChI Key: IWNDNZIEJVESKW-PSIGXANISA-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: 2113.31 | Molecular Weight (Monoisotopic): 2111.8492 | 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):