| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629731
Max Phase: Preclinical
Molecular Formula: C31H45N5O4S
Molecular Weight: 583.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)NCCc3ccccc3)cs2)C1
Standard InChI: InChI=1S/C31H45N5O4S/c1-5-21(2)27(34-29(38)25-13-9-10-17-35(25)3)31(39)36(4)23-15-18-40-26(19-23)30-33-24(20-41-30)28(37)32-16-14-22-11-7-6-8-12-22/h6-8,11-12,20-21,23,25-27H,5,9-10,13-19H2,1-4H3,(H,32,37)(H,34,38)/t21-,23-,25+,26+,27-/m0/s1
Standard InChI Key: MXGDZNUOAXCJOV-UBPKPXMNSA-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: 583.80 | Molecular Weight (Monoisotopic): 583.3192 | AlogP: 3.81 | #Rotatable Bonds: 11 |
| Polar Surface Area: 103.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 7.09 | CX LogP: 3.27 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.42 | Np Likeness Score: -0.59 |
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):