| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792301
Max Phase: Preclinical
Molecular Formula: C74H116N24O14S2
Molecular Weight: 1630.03
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CS)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O)C(C)(C)C)C(C)(C)S
Standard InChI: InChI=1S/C74H116N24O14S2/c1-38(99)53(64(108)92-49(26-18-32-86-71(81)82)60(104)98-56(67(111)112)73(6,7)8)95-65(109)54(72(3,4)5)96-66(110)55(74(9,10)114)97-62(106)51(35-43-36-87-45-22-14-13-21-44(43)45)94-61(105)50(34-40-27-28-41-19-11-12-20-42(41)33-40)93-59(103)48(25-17-31-85-70(79)80)90-57(101)46(23-15-29-83-68(75)76)89-58(102)47(24-16-30-84-69(77)78)91-63(107)52(37-113)88-39(2)100/h11-14,19-22,27-28,33,36,38,46-56,87,99,113-114H,15-18,23-26,29-32,34-35,37H2,1-10H3,(H,88,100)(H,89,102)(H,90,101)(H,91,107)(H,92,108)(H,93,103)(H,94,105)(H,95,109)(H,96,110)(H,97,106)(H,98,104)(H,111,112)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t38-,46+,47-,48+,49+,50+,51+,52+,53+,54-,55-,56-/m1/s1
Standard InChI Key: HLOPTVZFIWYIPW-BMWUWKSTSA-N
Associated Targets(Human)
Golgi-associated PDZ and coiled-coil motif-containing protein 37 Activities
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: 1630.03 | Molecular Weight (Monoisotopic): 1628.8544 | 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):