| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629729
Max Phase: Preclinical
Molecular Formula: C30H43N5O4S
Molecular Weight: 569.77
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)NCCc3ccccc3)cs2)C1
Standard InChI: InChI=1S/C30H43N5O4S/c1-4-20(2)26(34-28(37)24-12-8-9-16-35(24)3)29(38)32-22-14-17-39-25(18-22)30-33-23(19-40-30)27(36)31-15-13-21-10-6-5-7-11-21/h5-7,10-11,19-20,22,24-26H,4,8-9,12-18H2,1-3H3,(H,31,36)(H,32,38)(H,34,37)/t20-,22-,24+,25-,26-/m0/s1
Standard InChI Key: DWODQQODGUJQCS-XSOUBHFCSA-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: 569.77 | Molecular Weight (Monoisotopic): 569.3036 | AlogP: 3.47 | #Rotatable Bonds: 11 |
| 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: 3.05 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.38 | Np Likeness Score: -0.61 |
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):