ID: ALA453443
PubChem CID: 44560076
Max Phase: Preclinical
Molecular Formula: C68H105N21O17
Molecular Weight: 1488.72
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
Standard InChI: InChI=1S/C68H105N21O17/c1-7-36(6)55(87-61(99)45(27-37-30-77-41-14-9-8-13-39(37)41)83-58(96)43(18-20-52(70)91)79-60(98)46(29-54(72)93)82-56(94)40(69)32-90)64(102)85-48(26-35(4)5)66(104)89-24-11-16-50(89)62(100)80-42(15-10-22-76-68(73)74)57(95)84-47(25-34(2)3)65(103)88-23-12-17-51(88)63(101)81-44(19-21-53(71)92)59(97)86-49(67(105)106)28-38-31-75-33-78-38/h8-9,13-14,30-31,33-36,40,42-51,55,77,90H,7,10-12,15-29,32,69H2,1-6H3,(H2,70,91)(H2,71,92)(H2,72,93)(H,75,78)(H,79,98)(H,80,100)(H,81,101)(H,82,94)(H,83,96)(H,84,95)(H,85,102)(H,86,97)(H,87,99)(H,105,106)(H4,73,74,76)/t36-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-/m0/s1
Standard InChI Key: SSKLWWSGYBQOQK-VDZJBNKISA-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 |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 1488.72 | Molecular Weight (Monoisotopic): 1487.7997 | 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: ┄ |
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| 2. Remsing Rix, L L LL and 11 more authors. 2009-03 Global target profile of the kinase inhibitor bosutinib in primary chronic myeloid leukemia cells. [PMID:19039322] |
| 3. Lafleur, Karine K, Huang, Danzhi D, Zhou, Ting T, Caflisch, Amedeo A and Nevado, Cristina C. 2009-10-22 Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4). [PMID:19788238] |
| 4. Incerti, Matteo M and 13 more authors. 2013-04-11 Amino acid conjugates of lithocholic acid as antagonists of the EphA2 receptor. [PMID:23489211] |
| 5. Zhang, Chun-Hui CH and 17 more authors. 2015-05-14 Design, Synthesis, and Structure-Activity Relationship Studies of 3-(Phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine Derivatives as a New Class of Src Inhibitors with Potent Activities in Models of Triple Negative Breast Cancer. [PMID:25835317] |
| 6. Lodola, Alessio A, Giorgio, Carmine C, Incerti, Matteo M, Zanotti, Ilaria I and Tognolini, Massimiliano M. 2017-12-15 Targeting Eph/ephrin system in cancer therapy. [PMID:28780190] |
| 7. Klaeger, Susan S and 47 more authors. 2017-12-01 The target landscape of clinical kinase drugs. [PMID:29191878] |
| 8. Wang, Zhen and 17 more authors. 2018-09-13 Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2. [PMID:30075624] |
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