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ID: ALA1774043
Max Phase: Preclinical
Molecular Formula: C34H29FN4O4
Molecular Weight: 576.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
Standard InChI: InChI=1S/C34H29FN4O4/c1-21-7-12-27(30(35)17-21)31-29(22-8-10-25(43-2)11-9-22)20-36-32(37-31)33(40)39-15-13-38(14-16-39)24-18-23-5-3-4-6-26(23)28(19-24)34(41)42/h3-12,17-20H,13-16H2,1-2H3,(H,41,42)
Standard InChI Key: SLFCKQWVMXDHDU-UHFFFAOYSA-N
Associated Targets(Human)
CCKAR Tclin Cholecystokinin A receptor (4460 Activities)
MT-CO1 Tchem Cytochrome c oxidase subunit 1 (42 Activities)
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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CCKBR Tclin Cholecystokinin B receptor (3550 Activities)
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KCNE1 Tchem Voltage-gated potassium channel beta subunit Mink (20 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Cckar Cholecystokinin A receptor (90 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: 576.63 | Molecular Weight (Monoisotopic): 576.2173 | AlogP: 6.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.34 | CX Basic pKa: 2.60 | CX LogP: 6.35 | CX LogD: 3.57 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.26 | Np Likeness Score: -1.05 |
References
| 1. Wang L, Hubert JA, Lee SJ, Pan J, Qian S, Reitman ML, Strack AM, Weingarth DT, MacNeil DJ, Weber AE, Edmondson SD.. (2011) Discovery of pyrimidine carboxamides as potent and selective CCK1 receptor agonists., 21 (10): [PMID:21493064] [10.1016/j.bmcl.2011.03.069] |
Source
Source(1):