| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5070688
Max Phase: Preclinical
Molecular Formula: C29H28F6N4OS
Molecular Weight: 594.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC1CN2CCC1CC2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
Standard InChI: InChI=1S/C29H28F6N4OS/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)38-27(41)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h3-6,8,11-14,16-17,25-26H,1,7,9-10,15H2,2H3,(H2,37,38,41)/t16?,17?,25?,26-/m0/s1
Standard InChI Key: IQMKPBFOEWWDIQ-STGLZICKSA-N
Associated Targets(Human)
Mahlavu 271 Activities
Hep 3B2 2332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 196354 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: 594.63 | Molecular Weight (Monoisotopic): 594.1888 | AlogP: 7.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.42 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.27 | CX Basic pKa: 8.53 | CX LogP: 6.78 | CX LogD: 5.62 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.18 | Np Likeness Score: -0.47 |
References
| 1. Jin PR, Ta YN, Chen IT, Yu YN, Hsieh HT, Nguyen VT, Hsieh SY, Hsia T, Liu H, Hsu CW, Han JL, Chen Y.. (2021) Cinchona Alkaloid-Inspired Urea-Containing Autophagy Inhibitor Shows Single-Agent Anticancer Efficacy., 64 (19.0): [PMID:34558909] [10.1021/acs.jmedchem.1c01036] |
Source
Source(1):