| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3628392
Max Phase: Preclinical
Molecular Formula: C25H36N4O3S
Molecular Weight: 472.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NCCc3ccccc3)cs2)C1)N(C)C
Standard InChI: InChI=1S/C25H36N4O3S/c1-5-17(2)22(29(3)4)24(31)27-19-12-14-32-21(15-19)25-28-20(16-33-25)23(30)26-13-11-18-9-7-6-8-10-18/h6-10,16-17,19,21-22H,5,11-15H2,1-4H3,(H,26,30)(H,27,31)/t17-,19-,21+,22-/m0/s1
Standard InChI Key: PJBLOHQMKGHJET-BZNRXQDOSA-N
Associated Targets(non-human)
Tubulin 1327 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: 472.66 | Molecular Weight (Monoisotopic): 472.2508 | AlogP: 3.43 | #Rotatable Bonds: 10 |
| Polar Surface Area: 83.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.36 | CX LogP: 3.09 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -0.44 |
References
| 1. Park Y, Bae SY, Hah JM, Lee SK, Ryu JS.. (2015) Synthesis of stereochemically diverse cyclic analogs of tubulysins., 23 (21): [PMID:26474666] [10.1016/j.bmc.2015.10.003] |
Source
Source(1):