| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450495
Max Phase: Preclinical
Molecular Formula: C53H57Cl2FIN7O
Molecular Weight: 897.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C4=C(/C=C/C5=[N+](C)c6ccccc6C5(C)C)CCC/C4=C\C=C4\N(C)c5ccccc5C4(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.[I-]
Standard InChI: InChI=1S/C53H57Cl2FN7O.HI/c1-33(48-41(54)21-22-42(56)49(48)55)64-45-29-36(30-58-51(45)57)37-31-59-63(32-37)38-25-27-62(28-26-38)50-34(19-23-46-52(2,3)39-15-8-10-17-43(39)60(46)6)13-12-14-35(50)20-24-47-53(4,5)40-16-9-11-18-44(40)61(47)7;/h8-11,15-24,29-33,38H,12-14,25-28H2,1-7H3,(H2,57,58);1H/q+1;/p-1/t33-;/m1./s1
Standard InChI Key: JRMMUDKBQYQNEZ-MGDILKBHSA-M
Associated Targets(Human)
GBM 188 Activities
Solute carrier organic anion transporter family member 1A2 104 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: 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 |
|---|
Properties
| Molecular Weight: 897.99 | Molecular Weight (Monoisotopic): 896.3980 | AlogP: 12.69 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.45 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 7.83 | CX LogD: 6.43 |
| Aromatic Rings: 5 | Heavy Atoms: 64 | QED Weighted: 0.12 | Np Likeness Score: -0.54 |
References
| 1. Choi PJ, Cooper E, Schweder P, Mee E, Faull R, Denny WA, Dragunow M, Park TI, Jose J.. (2019) The synthesis of a novel Crizotinib heptamethine cyanine dye conjugate that potentiates the cytostatic and cytotoxic effects of Crizotinib in patient-derived glioblastoma cell lines., 29 (18): [PMID:31378572] [10.1016/j.bmcl.2019.07.051] |
Source
Source(1):