| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268258
Max Phase: Preclinical
Molecular Formula: C46H72FNO4
Molecular Weight: 722.08
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(NCC[C@]3(O)CC[C@](C)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C46H72FNO4/c1-30(2)32-13-20-46(48-28-27-45(52)24-21-40(5,51)22-25-45)26-23-42(7)34(37(32)46)9-10-36-41(6)16-14-33(39(3,4)35(41)15-17-43(36,42)8)31-11-18-44(29-47,19-12-31)38(49)50/h11,14,32,34-37,48,51-52H,1,9-10,12-13,15-29H2,2-8H3,(H,49,50)/t32-,34+,35-,36+,37+,40-,41-,42+,43+,44-,45-,46-/m0/s1
Standard InChI Key: MQESIHMUUSRXTJ-LOIBZFJVSA-N
Associated Targets(Human)
MT2 (2907 Activities)
ALB Tchem Serum albumin (2651 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 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: | 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: 722.08 | Molecular Weight (Monoisotopic): 721.5445 | AlogP: 10.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.79 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.33 | CX Basic pKa: 10.88 | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 0 | Heavy Atoms: 52 | QED Weighted: 0.19 | Np Likeness Score: 1.93 |
References
| 1. Hartz RA, Xu L, Sit SY, Chen J, Venables BL, Lin Z, Zhang S, Li Z, Parker D, Simmons TS, Jenkins S, Hanumegowda UM, Dicker I, Krystal M, Meanwell NA, Regueiro-Ren A.. (2022) Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel C-17 Amine Derivatives Based on GSK3640254 as HIV-1 Maturation Inhibitors with Broad Spectrum Activity., 65 (23.0): [PMID:36441509] [10.1021/acs.jmedchem.2c01618] |
Source
Source(1):