| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4861143
Max Phase: Preclinical
Molecular Formula: C55H90N4O6
Molecular Weight: 903.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCC(=O)NCCNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23C)NC(=O)CCCC(=O)N[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]1CC[C@@H]23
Standard InChI: InChI=1S/C55H90N4O6/c1-32-10-16-46(62)56-26-27-57-47(63)17-11-33(2)39-13-15-41-51-43(21-25-55(39,41)6)53(4)23-19-37(29-35(53)31-45(51)61)59-49(65)9-7-8-48(64)58-36-18-22-52(3)34(28-36)30-44(60)50-40-14-12-38(32)54(40,5)24-20-42(50)52/h32-45,50-51,60-61H,7-31H2,1-6H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)/t32-,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,50+,51+,52+,53+,54-,55-/m1/s1
Standard InChI Key: NMJDTPRSPQAZHP-NHQAJLJCSA-N
Associated Targets(Human)
Bile acid transporter 197 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ileal bile acid transporter 415 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Solute carrier organic anion transporter family member 1B1 2672 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Hepatitis B virus 7925 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hepatitis delta virus 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vesicular stomatitis virus 4460 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 903.35 | Molecular Weight (Monoisotopic): 902.6860 | AlogP: 8.46 | #Rotatable Bonds: 0 |
| Polar Surface Area: 156.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.01 | CX LogD: 6.01 |
| Aromatic Rings: 0 | Heavy Atoms: 65 | QED Weighted: 0.14 | Np Likeness Score: 0.84 |
References
| 1. Liu Y, Zhang L, Yan H, Wang Z, Sun G, Song X, Zhou Z, Peng B, Yan L, Wu Q, Li W, Qi X.. (2021) Design of Dimeric Bile Acid Derivatives as Potent and Selective Human NTCP Inhibitors., 64 (9.0): [PMID:33906348] [10.1021/acs.jmedchem.1c00078] |
Source
Source(1):