| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783565
Max Phase: Preclinical
Molecular Formula: C29H30ClFN4O2
Molecular Weight: 521.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(F)c4O)cc3C2C(=O)N(C)CC2CCCN2)c1
Standard InChI: InChI=1S/C29H30ClFN4O2/c1-17-10-19(30)13-21(11-17)35-16-33-26-12-18(2)23(22-7-4-8-25(31)28(22)36)14-24(26)27(35)29(37)34(3)15-20-6-5-9-32-20/h4,7-8,10-14,16,20,27,32,36H,5-6,9,15H2,1-3H3
Standard InChI Key: FGVUWBKWBAZBPK-UHFFFAOYSA-N
Associated Targets(Human)
Somatostatin receptor 2 1526 Activities
Associated Targets(non-human)
Somatostatin receptor 2 164 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 |
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Properties
| Molecular Weight: 521.04 | Molecular Weight (Monoisotopic): 520.2041 | AlogP: 5.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.17 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.23 | CX Basic pKa: 10.56 | CX LogP: 4.59 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -0.35 |
References
| 1. Zhao J,Wang S,Han S,Kim SH,Kusnetzow AK,Nguyen J,Rico-Bautista E,Tan H,Betz SF,Scott Struthers R,Zhu Y. (2020) Discovery of nonpeptide 3,4-dihydroquinazoline-4-carboxamides as potent and selective sst2 agonists., 30 (17.0): [PMID:32738999] [10.1016/j.bmcl.2020.127391] |
| 2. Zhao J,Wang S,Han S,Kim SH,Kusnetzow AK,Nguyen J,Rico-Bautista E,Tan H,Betz SF,Scott Struthers R,Zhu Y. (2020) Discovery of nonpeptide 3,4-dihydroquinazoline-4-carboxamides as potent and selective sst2 agonists., 30 (17.0): [PMID:32738999] [10.1016/j.bmcl.2020.127391] |
Source
Source(1):