| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629724
Max Phase: Preclinical
Molecular Formula: C25H41N5O4S
Molecular Weight: 507.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NC(C)C)cs2)C1
Standard InChI: InChI=1S/C25H41N5O4S/c1-6-16(4)21(29-23(32)19-9-7-8-11-30(19)5)24(33)27-17-10-12-34-20(13-17)25-28-18(14-35-25)22(31)26-15(2)3/h14-17,19-21H,6-13H2,1-5H3,(H,26,31)(H,27,33)(H,29,32)/t16-,17-,19+,20+,21-/m0/s1
Standard InChI Key: QEULMQYFEUMUMH-VXCLMFOKSA-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: 507.70 | Molecular Weight (Monoisotopic): 507.2879 | AlogP: 2.63 | #Rotatable Bonds: 9 |
| 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: 12.09 | CX Basic pKa: 7.09 | CX LogP: 1.81 | CX LogD: 1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -0.65 |
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):