| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641936
Max Phase: Preclinical
Molecular Formula: C30H31F2N5O7
Molecular Weight: 611.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)c2cc(C)on2)c1=O
Standard InChI: InChI=1S/C30H31F2N5O7/c1-3-43-26(38)9-7-20(16-19-10-11-33-27(19)39)34-29(41)25(15-18-6-8-21(31)22(32)14-18)37-12-4-5-23(30(37)42)35-28(40)24-13-17(2)44-36-24/h4-9,12-14,19-20,25H,3,10-11,15-16H2,1-2H3,(H,33,39)(H,34,41)(H,35,40)/b9-7+/t19?,20-,25+/m1/s1
Standard InChI Key: DMEUCWDOSVXQPQ-ZSWAXZAJSA-N
Associated Targets(non-human)
rhinovirus B14 1052 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: 611.60 | Molecular Weight (Monoisotopic): 611.2192 | AlogP: 2.59 | #Rotatable Bonds: 12 |
| Polar Surface Area: 161.63 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.58 | CX Basic pKa: | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.21 | Np Likeness Score: -0.93 |
References
| 1. Talele TT.. (2020) Acetylene Group, Friend or Foe in Medicinal Chemistry., 63 (11): [PMID:32031378] [10.1021/acs.jmedchem.9b01617] |
Source
Source(1):