ID: ALA5204812
PubChem CID: 168295983
Max Phase: Preclinical
Molecular Formula: C40H56N10O12S
Molecular Weight: 901.01
Associated Items:
Canonical SMILES: CC[C@H](C)[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/C40H56N10O12S/c1-5-17(2)31-36(59)43-14-30(56)48-33-19(4)63-39-22(21-8-6-7-9-23(21)46-39)11-24(34(57)42-13-29(55)47-31)44-37(60)32(18(3)27(53)16-51)49-35(58)26-10-20(52)15-50(26)40(62)25(12-28(41)54)45-38(33)61/h6-9,17-20,24-27,31-33,46,51-53H,5,10-16H2,1-4H3,(H2,41,54)(H,42,57)(H,43,59)(H,44,60)(H,45,61)(H,47,55)(H,48,56)(H,49,58)/t17-,18-,19-,20+,24-,25-,26-,27-,31-,32-,33-/m0/s1
Standard InChI Key: TXRYRRDYQGCMPU-PXAUJDKSSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 901.01 | Molecular Weight (Monoisotopic): 900.3800 | AlogP: -4.25 | #Rotatable Bonds: 7 |
| 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: 10.13 | CX Basic pKa: ┄ | CX LogP: -5.48 | CX LogD: -5.48 |
| Aromatic Rings: 2 | Heavy Atoms: 63 | QED Weighted: 0.13 | Np Likeness Score: 0.98 |
| 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(1):