| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200642
Max Phase: Preclinical
Molecular Formula: C41H58N10O12S
Molecular Weight: 915.04
Associated Items:
Representations
Canonical SMILES: CCC(CC)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)S[C@@H](C)[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
Standard InChI: InChI=1S/C41H58N10O12S/c1-5-20(6-2)34-37(60)44-15-30(56)48-33-19(4)64-40-23(22-9-7-8-10-24(22)47-40)12-25(35(58)43-14-31(57)49-34)45-38(61)32(18(3)28(54)17-52)50-36(59)27-11-21(53)16-51(27)41(63)26(13-29(42)55)46-39(33)62/h7-10,18-21,25-28,32-34,47,52-54H,5-6,11-17H2,1-4H3,(H2,42,55)(H,43,58)(H,44,60)(H,45,61)(H,46,62)(H,48,56)(H,49,57)(H,50,59)/t18-,19-,21+,25-,26-,27-,28-,32-,33-,34-/m0/s1
Standard InChI Key: MKNZJEOQVOIWCY-STUWASOWSA-N
Associated Targets(Human)
HEK293 82097 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 915.04 | Molecular Weight (Monoisotopic): 914.3956 | AlogP: -3.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 343.58 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.14 | CX Basic pKa: | CX LogP: -5.04 | CX LogD: -5.04 |
| Aromatic Rings: 2 | Heavy Atoms: 64 | QED Weighted: 0.12 | Np Likeness Score: 0.92 |
References
| 1. Todorovic M, Rivollier P, Wong AAWL, Wang Z, Pryyma A, Nguyen TT, Newell KC, Froelich J, Perrin DM.. (2022) Rationally Designed Amanitins Achieve Enhanced Cytotoxicity., 65 (15.0): [PMID:35696491] [10.1021/acs.jmedchem.1c02226] |
Source
Source(1):