ID: ALA1213144
Chembl Id: CHEMBL1213144
PubChem CID: 25105703
Max Phase: Preclinical
Molecular Formula: C24H30N4O5
Molecular Weight: 454.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC
Standard InChI: InChI=1S/C24H30N4O5/c1-31-20-14-16(15-21(32-2)22(20)33-3)23(29)25-10-13-27-11-8-17(9-12-27)28-19-7-5-4-6-18(19)26-24(28)30/h4-7,14-15,17H,8-13H2,1-3H3,(H,25,29)(H,26,30)
Standard InChI Key: WNYCYGCNORZQPH-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 |
| 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: 454.53 | Molecular Weight (Monoisotopic): 454.2216 | AlogP: 2.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.88 | CX Basic pKa: 6.80 | CX LogP: 1.62 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.14 |
| 1. Scott SA, Selvy PE, Buck JR, Cho HP, Criswell TL, Thomas AL, Armstrong MD, Arteaga CL, Lindsley CW, Brown HA.. (2009) Design of isoform-selective phospholipase D inhibitors that modulate cancer cell invasiveness., 5 (2): [PMID:19136975] [10.1038/nchembio.140] |
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