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ID: ALA2373879
Max Phase: Preclinical
Molecular Formula: C19H25ClN2O
Molecular Weight: 296.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)[C@H]13.Cl
Standard InChI: InChI=1S/C19H24N2O.ClH/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;1H/t11-,12+,16-,19+;/m0./s1
Standard InChI Key: BFLJLOKFWZLUTR-FPWXRKSSSA-N
Associated Targets(Human)
SN12C 47755 Activities
NCI-H23 49055 Activities
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ACHN 49357 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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SF-539 44845 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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DMS-273 14108 Activities
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SNB-19 46794 Activities
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TK-10 45540 Activities
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SR 39847 Activities
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M19-MEL 15326 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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XF498 12972 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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LOX IMVI 44321 Activities
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KM-20L2 14967 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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HCC 2998 41480 Activities
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SNB-75 44215 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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EKVX 44102 Activities
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LXFL 529 14112 Activities
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DMS-114 15429 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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786-0 47912 Activities
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RXF 631 11415 Activities
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UACC-257 46019 Activities
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SNB-78 14240 Activities
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CCRF-CEM 65223 Activities
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NCI-H226 44470 Activities
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HT-29 80576 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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HOP-18 11577 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 296.41 | Molecular Weight (Monoisotopic): 296.1889 | AlogP: 3.63 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.66 | CX Basic pKa: 8.87 | CX LogP: 3.00 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: 1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):