| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788265
Max Phase: Preclinical
Molecular Formula: C38H59N5O6S
Molecular Weight: 713.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
Standard InChI: InChI=1S/C38H59N5O6S/c1-9-25(5)33(41-35(45)30-18-14-15-19-42(30)7)37(46)43(8)31(24(3)4)22-32(49-10-2)36-40-29(23-50-36)34(44)39-28(20-26(6)38(47)48)21-27-16-12-11-13-17-27/h11-13,16-17,23-26,28,30-33H,9-10,14-15,18-22H2,1-8H3,(H,39,44)(H,41,45)(H,47,48)/t25-,26-,28+,30+,31+,32+,33-/m0/s1
Standard InChI Key: BCTHCLLDHILJPT-AXTXYJIMSA-N
Associated Targets(Human)
L-540 (108 Activities)
L-428 (203 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DEL (147 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TUBB4B Tclin Tubulin (5180 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 713.99 | Molecular Weight (Monoisotopic): 713.4186 | AlogP: 5.56 | #Rotatable Bonds: 19 |
| Polar Surface Area: 141.17 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.21 | CX Basic pKa: 7.09 | CX LogP: 2.96 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.17 | Np Likeness Score: -0.06 |
References
| 1. Courter JR,Hamilton JZ,Hendrick NR,Zaval M,Waight AB,Lyon RP,Senter PD,Jeffrey SC,Burke PJ. (2020) Structure-activity relationships of tubulysin analogues., 30 (14): [PMID:32527543] [10.1016/j.bmcl.2020.127241] |
Source
Source(1):