| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756359
Max Phase: Preclinical
Molecular Formula: C99H133N25O21S4
Molecular Weight: 2137.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)(C)S)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
Standard InChI: InChI=1S/C99H133N25O21S4/c1-52(125)77(87(136)118-68(23-16-37-111-95(106)107)83(132)123-79(90(139)140)97(2,3)4)121-88(137)78(98(5,6)148)122-86(135)72-24-11-12-39-124(72)89(138)70(45-56-51-149-75-25-10-9-19-60(56)75)120-84(133)69(44-53-26-27-54-17-7-8-18-55(54)43-53)119-82(131)67(22-15-36-110-94(104)105)116-80(129)65(20-13-34-108-92(100)101)115-81(130)66(21-14-35-109-93(102)103)117-85(134)71(50-146)114-76(128)49-143-42-41-142-40-38-112-96(147)113-57-28-31-62-61(46-57)91(141)145-99(62)63-32-29-58(126)47-73(63)144-74-48-59(127)30-33-64(74)99/h7-10,17-19,25-33,43,46-48,51-52,65-72,77-79,125-127,146,148H,11-16,20-24,34-42,44-45,49-50H2,1-6H3,(H,114,128)(H,115,130)(H,116,129)(H,117,134)(H,118,136)(H,119,131)(H,120,133)(H,121,137)(H,122,135)(H,123,132)(H,139,140)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)(H2,112,113,147)/t52-,65+,66-,67+,68+,69+,70+,71+,72+,77+,78-,79-/m1/s1
Standard InChI Key: XHUUUZFLZAMFHF-FUHCZIKHSA-N
Associated Targets(Human)
Golgi-associated PDZ and coiled-coil motif-containing protein 37 Activities
Na(+)/H(+) exchange regulatory cofactor NHE-RF1 41 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Na(+)/H(+) exchange regulatory cofactor NHE-RF2 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 2137.57 | Molecular Weight (Monoisotopic): 2135.8991 | 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: |
References
| 1. Dougherty PG,Wellmerling JH,Koley A,Lukowski JK,Hummon AB,Cormet-Boyaka E,Pei D. (2020) Cyclic Peptidyl Inhibitors against CAL/CFTR Interaction for Treatment of Cystic Fibrosis., 63 (24): [PMID:33314931] [10.1021/acs.jmedchem.0c01528] |
Source
Source(1):