ID: ALA1213099
Chembl Id: CHEMBL1213099
PubChem CID: 25105707
Max Phase: Preclinical
Molecular Formula: C27H27N5O2
Molecular Weight: 453.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)n1c2ccccc2c2ccccc21
Standard InChI: InChI=1S/C27H27N5O2/c33-26(32-23-10-4-1-7-20(23)21-8-2-5-11-24(21)32)28-15-18-30-16-13-19(14-17-30)31-25-12-6-3-9-22(25)29-27(31)34/h1-12,19H,13-18H2,(H,28,33)(H,29,34)
Standard InChI Key: BJSNIBQSXKKSGB-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: 453.55 | Molecular Weight (Monoisotopic): 453.2165 | AlogP: 4.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.90 | CX Basic pKa: 7.03 | CX LogP: 3.35 | CX LogD: 3.19 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -1.10 |
| 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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