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ID: ALA1771259
Max Phase: Preclinical
Molecular Formula: C22H27Cl2N5O2
Molecular Weight: 464.40
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): CP-671906
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1
Standard InChI: InChI=1S/C22H27Cl2N5O2/c1-13-10-19(26-7-6-25-15-4-8-31-9-5-15)29-22(27-13)20(14(2)28-29)21-17(23)11-16(30-3)12-18(21)24/h10-12,15,25-26H,4-9H2,1-3H3
Standard InChI Key: CVABPTLRAQIZJU-UHFFFAOYSA-N
Associated Targets(Human)
NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)
NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)
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NPY5R Tchem Neuropeptide Y receptor type 5 (1834 Activities)
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CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)
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Associated Targets(non-human)
Npy1r Neuropeptide Y receptor type 1 (8 Activities)
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Rattus norvegicus (775804 Activities)
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Plasma (10718 Activities)
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Brain (4256 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 464.40 | Molecular Weight (Monoisotopic): 463.1542 | AlogP: 4.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.71 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.70 | CX LogP: 2.77 | CX LogD: 0.52 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.17 |
References
| 1. Griffith DA, Hargrove DM, Maurer TS, Blum CA, De Lombaert S, Inthavongsay JK, Klade LE, Mack CM, Rose CR, Sanders MJ, Carpino PA.. (2011) Discovery and evaluation of pyrazolo[1,5-a]pyrimidines as neuropeptide Y1 receptor antagonists., 21 (9): [PMID:21295475] [10.1016/j.bmcl.2010.12.116] |
Source
Source(1):