ID: ALA2336575
PubChem CID: 25081574
Max Phase: Preclinical
Molecular Formula: C65H92N16O17
Molecular Weight: 1369.55
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
Standard InChI: InChI=1S/C65H92N16O17/c1-33(2)25-46(76-59(92)48(75-56(89)43(66)31-82)28-39-29-70-44-12-8-7-11-42(39)44)57(90)73-36(6)54(87)78-49(27-38-17-21-41(85)22-18-38)63(96)81-24-10-14-51(81)61(94)71-30-52(86)72-35(5)55(88)80-53(34(3)4)62(95)79-50(32-83)60(93)77-47(26-37-15-19-40(84)20-16-37)58(91)74-45(64(97)98)13-9-23-69-65(67)68/h7-8,11-12,15-22,29,33-36,43,45-51,53,70,82-85H,9-10,13-14,23-28,30-32,66H2,1-6H3,(H,71,94)(H,72,86)(H,73,90)(H,74,91)(H,75,89)(H,76,92)(H,77,93)(H,78,87)(H,79,95)(H,80,88)(H,97,98)(H4,67,68,69)/t35-,36-,43-,45-,46-,47-,48-,49-,50-,51-,53-/m0/s1
Standard InChI Key: MLIRNYDPGUFOBG-KOQIBWAZSA-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 |
|---|
| 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: 1369.55 | Molecular Weight (Monoisotopic): 1368.6826 | 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. Duggineni S, Mitra S, Lamberto I, Han X, Xu Y, An J, Pasquale EB, Huang Z.. (2013) Design and Synthesis of Potent Bivalent Peptide Agonists Targeting the EphA2 Receptor., 4 (3): [PMID:24167659] [10.1021/ml3004523] |
| 2. Lodola A, Giorgio C, Incerti M, Zanotti I, Tognolini M.. (2017) Targeting Eph/ephrin system in cancer therapy., 142 [PMID:28780190] [10.1016/j.ejmech.2017.07.029] |
Source(1):