ID: ALA2147758
Chembl Id: CHEMBL2147758
Cas Number: 1378263-04-7
PubChem CID: 1939911
Max Phase: Preclinical
Molecular Formula: C24H24N2O3
Molecular Weight: 388.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1/C(=C/c2c[nH]c3ccccc23)Oc2c1ccc(O)c2CN1CCCCCC1
Standard InChI: InChI=1S/C24H24N2O3/c27-21-10-9-18-23(28)22(13-16-14-25-20-8-4-3-7-17(16)20)29-24(18)19(21)15-26-11-5-1-2-6-12-26/h3-4,7-10,13-14,25,27H,1-2,5-6,11-12,15H2/b22-13-
Standard InChI Key: IARYZBOIUVHJGF-XKZIYDEJSA-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 388.47 | Molecular Weight (Monoisotopic): 388.1787 | AlogP: 4.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.56 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.13 | CX Basic pKa: 8.91 | CX LogP: 2.93 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.43 |
| 1. Nakano H, Saito N, Parker L, Tada Y, Abe M, Tsuganezawa K, Yokoyama S, Tanaka A, Kojima H, Okabe T, Nagano T.. (2012) Rational evolution of a novel type of potent and selective proviral integration site in Moloney murine leukemia virus kinase 1 (PIM1) inhibitor from a screening-hit compound., 55 (11): [PMID:22540945] [10.1021/jm3001289] |
| 2. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R.. (2022) Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives., 65 (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150] |
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