| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2324950
Max Phase: Preclinical
Molecular Formula: C102H166N26O23
Molecular Weight: 2124.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O
Standard InChI: InChI=1S/C102H166N26O23/c1-58(2)47-72(87(138)112-56-83(135)128-46-28-35-79(128)97(148)127-102(10)41-23-15-13-12-14-22-40-101(9,99(150)123-68(85(108)136)31-18-24-42-103)126-96(147)71(34-21-27-45-106)117-88(139)69(32-19-25-43-104)116-89(140)70(124-100(102)151)33-20-26-44-105)118-90(141)73(48-59(3)4)119-92(143)75(50-63-36-38-65(131)39-37-63)114-82(134)55-111-86(137)61(7)113-95(146)78(57-129)122-93(144)77(52-80(107)132)120-91(142)74(49-60(5)6)121-98(149)84(62(8)130)125-94(145)76(115-81(133)54-109-11)51-64-53-110-67-30-17-16-29-66(64)67/h12-13,16-17,29-30,36-39,53,58-62,68-79,84,109-110,129-131H,14-15,18-28,31-35,40-52,54-57,103-106H2,1-11H3,(H2,107,132)(H2,108,136)(H,111,137)(H,112,138)(H,113,146)(H,114,134)(H,115,133)(H,116,140)(H,117,139)(H,118,141)(H,119,143)(H,120,142)(H,121,149)(H,122,144)(H,123,150)(H,124,151)(H,125,145)(H,126,147)(H,127,148)/b13-12-/t61-,62+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,84-,101-,102-/m0/s1
Standard InChI Key: YNKZSERNMFMKEM-SYMLQIECSA-N
Associated Targets(Human)
Galanin receptor 2 360 Activities
Galanin receptor 1 253 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serum 604 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 2124.61 | Molecular Weight (Monoisotopic): 2123.2619 | 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: |
References
| 1. Green BR, Klein BD, Lee HK, Smith MD, Steve White H, Bulaj G.. (2013) Cyclic analogs of galanin and neuropeptide Y by hydrocarbon stapling., 21 (1): [PMID:23176753] [10.1016/j.bmc.2012.10.026] |
Source
Source(1):