ID: ALA1370977
Chembl Id: CHEMBL1370977
PubChem CID: 2557808
Max Phase: Preclinical
Molecular Formula: C32H35N5O
Molecular Weight: 505.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
Standard InChI: InChI=1S/C32H35N5O/c1-23-20-25(37-18-16-35(2)17-19-37)12-13-28(23)34-32(38)31-26-10-6-7-11-29(26)33-30-14-15-36(22-27(30)31)21-24-8-4-3-5-9-24/h3-13,20H,14-19,21-22H2,1-2H3,(H,34,38)
Standard InChI Key: FJZHGDHTWMAUJR-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 505.67 | Molecular Weight (Monoisotopic): 505.2842 | AlogP: 5.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.89 | CX LogP: 5.43 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -1.61 |
| 1. PubChem BioAssay data set, |
| 2. Dighe SN, Ekwudu O, Dua K, Chellappan DK, Katavic PL, Collet TA.. (2019) Recent update on anti-dengue drug discovery., 176 [PMID:31128447] [10.1016/j.ejmech.2019.05.010] |
| 3. Behnam MA, Nitsche C, Boldescu V, Klein CD.. (2016) The Medicinal Chemistry of Dengue Virus., 59 (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653] |
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