| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3400964
Max Phase: Preclinical
Molecular Formula: C29H28Cl2FN5O6
Molecular Weight: 596.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1oc(=O)oc1COC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3Cl)c1c(=O)n2C.Cl
Standard InChI: InChI=1S/C29H27ClFN5O6.ClH/c1-15-23(42-29(39)41-15)14-40-27(38)16-5-8-22-20(11-16)24-25(26(37)34(22)2)36(12-17-10-18(31)6-7-21(17)30)28(33-24)35-9-3-4-19(32)13-35;/h5-8,10-11,19H,3-4,9,12-14,32H2,1-2H3;1H/t19-;/m1./s1
Standard InChI Key: DLLGBMNXCBDHKP-FSRHSHDFSA-N
Associated Targets(Human)
Serum 1292 Activities
Dipeptidyl peptidase IV 7109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Serum 604 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 596.02 | Molecular Weight (Monoisotopic): 595.1634 | AlogP: 3.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 138.73 | Molecular Species: BASE | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.86 | CX LogP: 4.55 | CX LogD: 2.19 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.29 | Np Likeness Score: -1.16 |
References
| 1. Ikuma Y, Hochigai H, Kimura H, Nunami N, Kobayashi T, Uchiyama K, Umezome T, Sakurai Y, Sawada N, Tadano J, Sugaru E, Ono M, Hirose Y, Nakahira H.. (2015) Discovery of 3H-imidazo[4,5-c]quinolin-4(5H)-ones as potent and selective dipeptidyl peptidase IV (DPP-4) inhibitors: use of a carboxylate prodrug to improve bioavailability., 23 (4): [PMID:25596166] [10.1016/j.bmc.2014.12.051] |
Source
Source(1):