ID: ALA3856131
PubChem CID: 134130851
Max Phase: Preclinical
Molecular Formula: C98H135N19O32S2
Molecular Weight: 2155.39
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)NCCCCCCCCCCC(=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/C98H135N19O32S2/c1-53(84(135)106-68(47-79(126)127)91(142)105-61(33-34-77(122)123)86(137)111-69(48-80(128)129)92(143)108-65(44-56-29-31-58(120)32-30-56)89(140)114-72(52-118)97(148)115-38-18-25-73(115)83(99)134)102-95(146)74-26-19-39-116(74)98(149)75-27-20-40-117(75)96(147)63(36-42-151-4)104-76(121)28-14-9-7-5-6-8-10-17-37-100-85(136)67(46-78(124)125)110-94(145)71(50-82(132)133)112-88(139)64(43-55-21-12-11-13-22-55)107-93(144)70(49-81(130)131)113-90(141)66(45-57-51-101-60-24-16-15-23-59(57)60)109-87(138)62(35-41-150-3)103-54(2)119/h11-13,15-16,21-24,29-32,51,53,61-75,101,118,120H,5-10,14,17-20,25-28,33-50,52H2,1-4H3,(H2,99,134)(H,100,136)(H,102,146)(H,103,119)(H,104,121)(H,105,142)(H,106,135)(H,107,144)(H,108,143)(H,109,138)(H,110,145)(H,111,137)(H,112,139)(H,113,141)(H,114,140)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t53-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
Standard InChI Key: HIAHODQJOWWNNM-RTCBNLQWSA-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: 2155.39 | Molecular Weight (Monoisotopic): 2153.8962 | 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):