ID: ALA159174
Max Phase: Preclinical
Molecular Formula: C23H27N5O5
Molecular Weight: 453.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCc1c[nH]c2ccc(OCC(=O)NCC(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)cc12
Standard InChI: InChI=1S/C23H27N5O5/c24-8-7-15-11-26-19-6-5-17(10-18(15)19)33-13-22(31)27-12-21(30)28-20(23(25)32)9-14-1-3-16(29)4-2-14/h1-6,10-11,20,26,29H,7-9,12-13,24H2,(H2,25,32)(H,27,31)(H,28,30)/t20-/m0/s1
Standard InChI Key: ZRVNSPYTGPNZTB-FQEVSTJZSA-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: Small molecule | 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: 453.50 | Molecular Weight (Monoisotopic): 453.2012 | AlogP: 0.08 | #Rotatable Bonds: 11 |
| Polar Surface Area: 172.56 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 9.95 | CX LogP: -1.02 | CX LogD: -2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.24 | Np Likeness Score: -0.45 |
| 1. Perez M, Pauwels P, Palmier C, John GW, Valentin J, Halazy S. (1995) 5-O-Carboxymethyl piperazide derivatives of serotonin: a new class of potent and selective 5-HT1D receptor agonists, 5 (7): [10.1016/0960-894X(95)00091-7] |
Source(1):
