ID: ALA5078301
PubChem CID: 137530037
Max Phase: Preclinical
Molecular Formula: C46H57BClF2N7O8
Molecular Weight: 920.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCn3cc(CN4C(=O)C5CC=C([C@@H]6C[C@@H](OC(=O)CCl)[C@]7(C)[C@H](C)CC[C@]8(C[C@H](O)C(=O)[C@]87O)[C@H]6C)CC5C4=O)nn3)n1[B-]2(F)F
Standard InChI: InChI=1S/C46H57BClF2N7O8/c1-25-17-27(3)56-36(25)19-32-9-8-31(57(32)47(56,49)50)10-12-39(59)51-15-6-16-54-23-30(52-53-54)24-55-42(62)33-11-7-29(18-35(33)43(55)63)34-20-38(65-40(60)22-48)44(5)26(2)13-14-45(28(34)4)21-37(58)41(61)46(44,45)64/h7-9,17,19,23,26,28,33-35,37-38,58,64H,6,10-16,18,20-22,24H2,1-5H3,(H,51,59)/t26-,28+,33?,34-,35?,37+,38-,44+,45+,46-/m1/s1
Standard InChI Key: NQZSMTLNGOMWDV-MNEDRBSISA-N
Molfile:
RDKit 2D
65 73 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 55 -1 56 1
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: Unknown | 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: 920.26 | Molecular Weight (Monoisotopic): 919.4018 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. (2020) Compounds that induce ferroptic cell death, |
Source(1):