| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3628393
Max Phase: Preclinical
Molecular Formula: C20H34N4O3S
Molecular Weight: 410.58
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)NC(C)C)cs2)C1)N(C)C
Standard InChI: InChI=1S/C20H34N4O3S/c1-7-13(4)17(24(5)6)19(26)22-14-8-9-27-16(10-14)20-23-15(11-28-20)18(25)21-12(2)3/h11-14,16-17H,7-10H2,1-6H3,(H,21,25)(H,22,26)/t13-,14-,16+,17-/m0/s1
Standard InChI Key: IGAUSBJRGBDGDA-DIECFANBSA-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: 410.58 | Molecular Weight (Monoisotopic): 410.2352 | AlogP: 2.59 | #Rotatable Bonds: 8 |
| 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: 1.85 | CX LogD: 0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.49 |
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):