| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753496
Max Phase: Preclinical
Molecular Formula: C74H115N23O14S3
Molecular Weight: 1647.08
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](Cc1csc2ccccc12)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/C74H115N23O14S3/c1-38(98)53(64(107)91-48(25-18-32-86-71(81)82)60(103)97-56(67(110)111)73(6,7)8)94-65(108)54(72(3,4)5)95-66(109)55(74(9,10)113)96-62(105)50(35-43-37-114-52-26-14-13-21-44(43)52)93-61(104)49(34-40-27-28-41-19-11-12-20-42(41)33-40)92-59(102)47(24-17-31-85-70(79)80)89-57(100)45(22-15-29-83-68(75)76)88-58(101)46(23-16-30-84-69(77)78)90-63(106)51(36-112)87-39(2)99/h11-14,19-21,26-28,33,37-38,45-51,53-56,98,112-113H,15-18,22-25,29-32,34-36H2,1-10H3,(H,87,99)(H,88,101)(H,89,100)(H,90,106)(H,91,107)(H,92,102)(H,93,104)(H,94,108)(H,95,109)(H,96,105)(H,97,103)(H,110,111)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t38-,45+,46-,47+,48+,49+,50+,51+,53+,54-,55-,56-/m1/s1
Standard InChI Key: MUGPRRKVIYUSFR-FLMSYLTMSA-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: 1647.08 | Molecular Weight (Monoisotopic): 1645.8156 | 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):