| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3628394
Max Phase: Preclinical
Molecular Formula: C27H39N5O4S
Molecular Weight: 529.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN(C)C)C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NCCc3ccccc3)cs2)C1
Standard InChI: InChI=1S/C27H39N5O4S/c1-5-18(2)24(31-23(33)16-32(3)4)26(35)29-20-12-14-36-22(15-20)27-30-21(17-37-27)25(34)28-13-11-19-9-7-6-8-10-19/h6-10,17-18,20,22,24H,5,11-16H2,1-4H3,(H,28,34)(H,29,35)(H,31,33)/t18-,20-,22+,24-/m0/s1
Standard InChI Key: BFJOYFRPRSLZTN-UXEORXRVSA-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: 529.71 | Molecular Weight (Monoisotopic): 529.2723 | AlogP: 2.54 | #Rotatable Bonds: 12 |
| Polar Surface Area: 112.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 7.20 | CX LogP: 1.98 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -0.85 |
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):