| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4763464
Max Phase: Preclinical
Molecular Formula: C99H134N24O22S3
Molecular Weight: 2108.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=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(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)(C)S)C(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
Standard InChI: InChI=1S/C99H134N24O22S3/c1-51(124)75(87(136)117-67(24-17-37-112-95(106)107)83(132)123-78(90(139)140)97(5,6)7)120-88(137)76(96(2,3)4)121-89(138)77(98(8,9)147)122-85(134)69(45-56-50-148-73-25-13-12-20-59(56)73)119-84(133)68(43-52-26-27-53-18-10-11-19-54(53)42-52)118-82(131)66(23-16-36-111-94(104)105)115-80(129)64(21-14-34-109-92(100)101)114-81(130)65(22-15-35-110-93(102)103)116-86(135)70(49-146)113-74(127)48-143-41-40-142-39-38-108-79(128)55-28-31-61-60(44-55)91(141)145-99(61)62-32-29-57(125)46-71(62)144-72-47-58(126)30-33-63(72)99/h10-13,18-20,25-33,42,44,46-47,50-51,64-70,75-78,124-126,146-147H,14-17,21-24,34-41,43,45,48-49H2,1-9H3,(H,108,128)(H,113,127)(H,114,130)(H,115,129)(H,116,135)(H,117,136)(H,118,131)(H,119,133)(H,120,137)(H,121,138)(H,122,134)(H,123,132)(H,139,140)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t51-,64+,65-,66+,67+,68+,69+,70+,75+,76-,77-,78-/m1/s1
Standard InChI Key: ZTMMOBYAAOFOJA-QGAUDRBESA-N
Associated Targets(Human)
Golgi-associated PDZ and coiled-coil motif-containing protein 37 Activities
Na(+)/H(+) exchange regulatory cofactor NHE-RF1 41 Activities
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Na(+)/H(+) exchange regulatory cofactor NHE-RF2 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 2108.51 | Molecular Weight (Monoisotopic): 2106.9267 | 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):