ID: ALA1213191
Chembl Id: CHEMBL1213191
PubChem CID: 25105712
Max Phase: Preclinical
Molecular Formula: C21H22Cl2N4O2
Molecular Weight: 433.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccccc1Cl
Standard InChI: InChI=1S/C21H22Cl2N4O2/c22-14-5-6-19-18(13-14)25-21(29)27(19)15-7-10-26(11-8-15)12-9-24-20(28)16-3-1-2-4-17(16)23/h1-6,13,15H,7-12H2,(H,24,28)(H,25,29)
Standard InChI Key: LCMNFAJWKRBLFW-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: 433.34 | Molecular Weight (Monoisotopic): 432.1120 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.69 | CX Basic pKa: 6.75 | CX LogP: 3.30 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -1.93 |
| 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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