ID: ALA1836355
Chembl Id: CHEMBL1836355
PubChem CID: 56683836
Max Phase: Preclinical
Molecular Formula: C16H22ClN3O4
Molecular Weight: 319.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.O=C(O)CCNC(=O)CCNC(=O)c1ccc2c(c1)CNCC2
Standard InChI: InChI=1S/C16H21N3O4.ClH/c20-14(18-8-5-15(21)22)4-7-19-16(23)12-2-1-11-3-6-17-10-13(11)9-12;/h1-2,9,17H,3-8,10H2,(H,18,20)(H,19,23)(H,21,22);1H
Standard InChI Key: OKRVWCMZJGSHNR-UHFFFAOYSA-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: 319.36 | Molecular Weight (Monoisotopic): 319.1532 | AlogP: 0.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.53 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.74 | CX Basic pKa: 8.51 | CX LogP: -2.98 | CX LogD: -3.01 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.68 |
| 1. Krysko AA, Samoylenko GV, Polishchuk PG, Andronati SA, Kabanova TA, Khristova TM, Kuz'min VE, Kabanov VM, Krysko OL, Varnek AA, Grygorash RY.. (2011) RGD mimetics containing phthalimidine fragment as novel ligands of fibrinogen receptor., 21 (19): [PMID:21852128] [10.1016/j.bmcl.2011.07.063] |
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