ID: ALA505364
PubChem CID: 44560077
Max Phase: Preclinical
Molecular Formula: C65H99N21O18
Molecular Weight: 1462.64
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](CO)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/C65H99N21O18/c1-5-33(4)52(84-58(97)42(24-34-27-74-38-12-7-6-11-36(34)38)80-55(94)40(16-18-49(67)89)76-57(96)43(26-51(69)91)79-53(92)37(66)29-87)61(100)83-46(30-88)63(102)86-22-10-15-48(86)59(98)77-39(13-8-20-73-65(70)71)54(93)81-44(23-32(2)3)62(101)85-21-9-14-47(85)60(99)78-41(17-19-50(68)90)56(95)82-45(64(103)104)25-35-28-72-31-75-35/h6-7,11-12,27-28,31-33,37,39-48,52,74,87-88H,5,8-10,13-26,29-30,66H2,1-4H3,(H2,67,89)(H2,68,90)(H2,69,91)(H,72,75)(H,76,96)(H,77,98)(H,78,99)(H,79,92)(H,80,94)(H,81,93)(H,82,95)(H,83,100)(H,84,97)(H,103,104)(H4,70,71,73)/t33-,37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-/m0/s1
Standard InChI Key: LEUZCUAVMSFLRK-UHHAWZIBSA-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: 1462.64 | Molecular Weight (Monoisotopic): 1461.7477 | 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):