| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4645514
Max Phase: Preclinical
Molecular Formula: C53H56FIN6O
Molecular Weight: 812.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2N2CCN(c3ccc(-c4[nH]c5cc(F)cc6c5c4CCNC6=O)cc3)CC2)C(C)(C)c2ccccc21.[I-]
Standard InChI: InChI=1S/C53H55FN6O.HI/c1-52(2)41-14-7-9-16-44(41)57(5)46(52)24-20-35-12-11-13-36(21-25-47-53(3,4)42-15-8-10-17-45(42)58(47)6)50(35)60-30-28-59(29-31-60)38-22-18-34(19-23-38)49-39-26-27-55-51(61)40-32-37(54)33-43(56-49)48(39)40;/h7-10,14-25,32-33H,11-13,26-31H2,1-6H3,(H-,55,56,61);1H
Standard InChI Key: QIUUJHYZYUVTNM-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier organic anion transporter family member 1A2 104 Activities
GBM 188 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 |
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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: 812.07 | Molecular Weight (Monoisotopic): 811.4494 | AlogP: 10.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 7.59 | CX LogP: 6.72 | CX LogD: 6.32 |
| Aromatic Rings: 5 | Heavy Atoms: 61 | QED Weighted: 0.17 | Np Likeness Score: -0.20 |
References
| 1. Choi PJ, Cooper E, Schweder P, Mee E, Turner C, Faull R, Denny WA, Dragunow M, Park TI, Jose J.. (2020) PARP inhibitor cyanine dye conjugate with enhanced cytotoxic and antiproliferative activity in patient derived glioblastoma cell lines., 30 (14): [PMID:32527552] [10.1016/j.bmcl.2020.127252] |
Source
Source(1):