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ID: ALA1984756
Max Phase: Preclinical
Molecular Formula: C22H23ClN2O5
Molecular Weight: 394.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCNC(=O)C1COc2cc(-c3cc(=O)c4ccccc4o3)ccc2O1.Cl
Standard InChI: InChI=1S/C22H22N2O5.ClH/c1-24(2)10-9-23-22(26)21-13-27-20-11-14(7-8-18(20)29-21)19-12-16(25)15-5-3-4-6-17(15)28-19;/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,23,26);1H
Standard InChI Key: AFUCXGWVEIXQBR-UHFFFAOYSA-N
Associated Targets(Human)
SN12C 47755 Activities
NCI-H23 49055 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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MOLT-4 49676 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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M19-MEL 15326 Activities
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M14 47487 Activities
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RPMI-8226 44974 Activities
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SNB-78 14240 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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DLD-1 17511 Activities
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CCRF-CEM 65223 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
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Properties
| Molecular Weight: 394.43 | Molecular Weight (Monoisotopic): 394.1529 | AlogP: 2.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.01 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: 8.51 | CX LogP: 1.61 | CX LogD: 0.47 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -0.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):