ID: ALA451203
PubChem CID: 44560075
Max Phase: Preclinical
Molecular Formula: C67H96N20O19
Molecular Weight: 1485.63
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](Cc1cnc[nH]1)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/C67H96N20O19/c1-5-34(4)55(85-61(99)44(23-35-27-74-40-11-7-6-10-38(35)40)81-57(95)42(16-19-54(92)93)77-60(98)46(26-53(71)91)80-56(94)39(68)30-88)64(102)79-43(15-18-52(70)90)65(103)86-20-8-13-50(86)63(101)82-45(24-36-28-72-31-75-36)59(97)83-47(22-33(2)3)66(104)87-21-9-12-49(87)62(100)78-41(14-17-51(69)89)58(96)84-48(67(105)106)25-37-29-73-32-76-37/h6-7,10-11,27-29,31-34,39,41-50,55,74,88H,5,8-9,12-26,30,68H2,1-4H3,(H2,69,89)(H2,70,90)(H2,71,91)(H,72,75)(H,73,76)(H,77,98)(H,78,100)(H,79,102)(H,80,94)(H,81,95)(H,82,101)(H,83,97)(H,84,96)(H,85,99)(H,92,93)(H,105,106)/t34-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1
Standard InChI Key: RSRBLZVXKIENAH-JBBYPCQESA-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: 1485.63 | Molecular Weight (Monoisotopic): 1484.7161 | 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] |
Source(1):