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ID: ALA4748123
Max Phase: Preclinical
Molecular Formula: C22H28N4O4
Molecular Weight: 412.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC(=O)Nc1cccc(C(=O)Nc2cc(CO)cc(NC(C)=O)c2)c1
Standard InChI: InChI=1S/C22H28N4O4/c1-4-26(5-2)13-21(29)24-18-8-6-7-17(11-18)22(30)25-20-10-16(14-27)9-19(12-20)23-15(3)28/h6-12,27H,4-5,13-14H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)
Standard InChI Key: HPEJGUYMOOPUKX-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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A549 127892 Activities
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EKVX 44102 Activities
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HOP-62 47048 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SW-620 52400 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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LOX IMVI 44321 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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OVCAR-3 48710 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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SK-OV-3 52876 Activities
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786-0 47912 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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RXF 393 41971 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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BT-549 31254 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 412.49 | Molecular Weight (Monoisotopic): 412.2111 | AlogP: 2.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 7.68 | CX LogP: 1.38 | CX LogD: 0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.47 |
References
| 1. Khan GS,Pilkington LI,Barker D. (2016) Synthesis and biological activity of benzamide DNA minor groove binders., 26 (3.0): [PMID:26739782] [10.1016/j.bmcl.2015.12.090] |
Source
Source(1):