ID: ALA277607
Chembl Id: CHEMBL277607
PubChem CID: 10010105
Max Phase: Preclinical
Molecular Formula: C30H51N13O8
Molecular Weight: 721.82
Molecule Type: Protein
Associated Items:
Canonical SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Standard InChI: InChI=1S/C30H51N13O8/c1-15(44)23(32)28(51)42-19(5-3-13-39-30(36)37)25(48)41-20(10-11-22(31)46)27(50)40-18(4-2-12-38-29(34)35)26(49)43-21(24(33)47)14-16-6-8-17(45)9-7-16/h6-9,15,18-21,23,44-45H,2-5,10-14,32H2,1H3,(H2,31,46)(H2,33,47)(H,40,50)(H,41,48)(H,42,51)(H,43,49)(H4,34,35,38)(H4,36,37,39)/t15-,18+,19+,20+,21+,23+/m1/s1
Standard InChI Key: CRAOUXYYLRPWFK-GJVPGRKHSA-N
| 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: 721.82 | Molecular Weight (Monoisotopic): 721.3984 | AlogP: -5.56 | #Rotatable Bonds: 23 |
| Polar Surface Area: 397.86 | Molecular Species: BASE | HBA: 11 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 20 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.46 | CX Basic pKa: 11.07 | CX LogP: -6.61 | CX LogD: -10.78 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.03 | Np Likeness Score: 0.40 |
| 1. Leban JJ, Heyer D, Landavazo A, Matthews J, Aulabaugh A, Daniels AJ.. (1995) Novel modified carboxy terminal fragments of neuropeptide Y with high affinity for Y2-type receptors and potent functional antagonism at a Y1-type receptor., 38 (7): [PMID:7707318] [10.1021/jm00007a012] |
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