| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4739952
Max Phase: Preclinical
Molecular Formula: C73H113N25O15S2
Molecular Weight: 1645.00
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](CCC(N)=O)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)S
Standard InChI: InChI=1S/C73H113N25O15S2/c1-37(99)54(65(110)93-48(23-15-31-86-71(81)82)60(105)98-56(67(112)113)72(3,4)5)96-66(111)55(73(6,7)115)97-61(106)49(26-27-53(74)101)92-63(108)51(34-42-35-87-44-19-11-10-18-43(42)44)95-62(107)50(33-39-24-25-40-16-8-9-17-41(40)32-39)94-59(104)47(22-14-30-85-70(79)80)90-57(102)45(20-12-28-83-68(75)76)89-58(103)46(21-13-29-84-69(77)78)91-64(109)52(36-114)88-38(2)100/h8-11,16-19,24-25,32,35,37,45-52,54-56,87,99,114-115H,12-15,20-23,26-31,33-34,36H2,1-7H3,(H2,74,101)(H,88,100)(H,89,103)(H,90,102)(H,91,109)(H,92,108)(H,93,110)(H,94,104)(H,95,107)(H,96,111)(H,97,106)(H,98,105)(H,112,113)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t37-,45+,46-,47+,48+,49+,50+,51+,52+,54+,55-,56-/m1/s1
Standard InChI Key: PCPYGHVGNBYMEY-RCIIOCPRSA-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: 1645.00 | Molecular Weight (Monoisotopic): 1643.8289 | 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):