| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4789294
Max Phase: Preclinical
Molecular Formula: C98H131N25O21S4
Molecular Weight: 2123.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=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/C98H131N25O21S4/c1-51(124)76(86(135)117-67(22-14-36-110-94(105)106)82(131)122-78(89(138)139)96(2,3)4)120-87(136)77(97(5,6)147)121-85(134)71-23-15-38-123(71)88(137)69(44-55-50-148-74-24-10-9-18-59(55)74)119-83(132)68(43-52-25-26-53-16-7-8-17-54(53)42-52)118-81(130)66(21-13-35-109-93(103)104)115-79(128)64(19-11-33-107-91(99)100)114-80(129)65(20-12-34-108-92(101)102)116-84(133)70(49-145)113-75(127)48-142-41-40-141-39-37-111-95(146)112-56-27-30-61-60(45-56)90(140)144-98(61)62-31-28-57(125)46-72(62)143-73-47-58(126)29-32-63(73)98/h7-10,16-18,24-32,42,45-47,50-51,64-71,76-78,124-126,145,147H,11-15,19-23,33-41,43-44,48-49H2,1-6H3,(H,113,127)(H,114,129)(H,115,128)(H,116,133)(H,117,135)(H,118,130)(H,119,132)(H,120,136)(H,121,134)(H,122,131)(H,138,139)(H4,99,100,107)(H4,101,102,108)(H4,103,104,109)(H4,105,106,110)(H2,111,112,146)/t51-,64+,65-,66+,67+,68+,69+,70+,71+,76+,77-,78-/m1/s1
Standard InChI Key: YYGGNPIDYSEJHB-BYEIRUMPSA-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 |
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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: 2123.55 | Molecular Weight (Monoisotopic): 2121.8834 | 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):