ID: ALA508644
PubChem CID: 44560073
Max Phase: Preclinical
Molecular Formula: C67H101N19O19
Molecular Weight: 1476.66
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(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)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/C67H101N19O19/c1-5-35(4)55(84-61(98)45(27-36-30-74-40-13-7-6-12-38(36)40)81-58(95)43(19-22-54(91)92)76-60(97)46(29-53(72)90)80-56(93)39(69)32-87)64(101)79-44(18-21-52(71)89)65(102)85-24-10-15-49(85)62(99)77-41(14-8-9-23-68)57(94)82-47(26-34(2)3)66(103)86-25-11-16-50(86)63(100)78-42(17-20-51(70)88)59(96)83-48(67(104)105)28-37-31-73-33-75-37/h6-7,12-13,30-31,33-35,39,41-50,55,74,87H,5,8-11,14-29,32,68-69H2,1-4H3,(H2,70,88)(H2,71,89)(H2,72,90)(H,73,75)(H,76,97)(H,77,99)(H,78,100)(H,79,101)(H,80,93)(H,81,95)(H,82,94)(H,83,96)(H,84,98)(H,91,92)(H,104,105)/t35-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1
Standard InChI Key: BKCYQIATYVKSND-DTIGPWBMSA-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: 1476.66 | Molecular Weight (Monoisotopic): 1475.7521 | 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. Chrencik JE, Brooun A, Recht MI, Nicola G, Davis LK, Abagyan R, Widmer H, Pasquale EB, Kuhn P.. (2007) Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition., 282 (50): [PMID:17897949] [10.1074/jbc.m706340200] |
| 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] |
Source(1):