| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3628391
Max Phase: Preclinical
Molecular Formula: C18H30N4O3S
Molecular Weight: 382.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NC(C)C)cs2)C1
Standard InChI: InChI=1S/C18H30N4O3S/c1-5-11(4)15(19)17(24)21-12-6-7-25-14(8-12)18-22-13(9-26-18)16(23)20-10(2)3/h9-12,14-15H,5-8,19H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,14+,15-/m0/s1
Standard InChI Key: CBPQZJIINIZBEM-VIRABCJISA-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: 382.53 | Molecular Weight (Monoisotopic): 382.2039 | AlogP: 1.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.34 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 1.03 | CX LogD: -0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.60 |
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):