| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3656874
Max Phase: Preclinical
Molecular Formula: C27H40ClN5O3
Molecular Weight: 518.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(CO)CCOCC4)n3)c(Cl)cn2)CC1
Standard InChI: InChI=1S/C27H40ClN5O3/c1-19(16-35-2)31-20-6-8-21(9-7-20)32-26-14-22(23(28)15-29-26)24-4-3-5-25(33-24)30-17-27(18-34)10-12-36-13-11-27/h3-5,14-15,19-21,31,34H,6-13,16-18H2,1-2H3,(H,29,32)(H,30,33)/t19-,20-,21-/m1/s1
Standard InChI Key: UXVZTNFUCDUKSB-NJDAHSKKSA-N
Associated Targets(Human)
Cyclin T1 379 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 518.10 | Molecular Weight (Monoisotopic): 517.2820 | AlogP: 4.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 100.56 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.18 | CX LogP: 2.94 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -0.89 |
References
| 1. (2014) Heteroaryl compounds and their uses, |
Source
Source(1):