| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3628395
Max Phase: Preclinical
Molecular Formula: C22H37N5O4S
Molecular Weight: 467.64
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)NC(C)C)cs2)C1
Standard InChI: InChI=1S/C22H37N5O4S/c1-7-14(4)19(26-18(28)11-27(5)6)21(30)24-15-8-9-31-17(10-15)22-25-16(12-32-22)20(29)23-13(2)3/h12-15,17,19H,7-11H2,1-6H3,(H,23,29)(H,24,30)(H,26,28)/t14-,15-,17+,19-/m0/s1
Standard InChI Key: SJNZHPWRHOOMQQ-BVYOLEPJSA-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: 467.64 | Molecular Weight (Monoisotopic): 467.2566 | AlogP: 1.71 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 7.20 | CX LogP: 0.74 | CX LogD: 0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -0.94 |
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):