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ID: ALA5289725
Max Phase: Preclinical
Molecular Formula: C32H33N7
Molecular Weight: 515.67
Associated Items:
Representations
Canonical SMILES: c1cn2cc(-c3ccc4c(c3)ncn4C3CCCCC3)nc(-c3ccc4ncn(C5CCCCC5)c4c3)c2n1
Standard InChI: InChI=1S/C32H33N7/c1-3-7-24(8-4-1)38-21-35-27-17-22(12-14-29(27)38)28-19-37-16-15-33-32(37)31(36-28)23-11-13-26-30(18-23)39(20-34-26)25-9-5-2-6-10-25/h11-21,24-25H,1-10H2
Standard InChI Key: BNEGTXFCUBWOEH-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-468 (9477 Activities)
T47D (39041 Activities)
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BT-549 (31254 Activities)
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Hs-578T (29457 Activities)
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MDA-MB-231 (73002 Activities)
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MCF7 (126967 Activities)
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DU-145 (51482 Activities)
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PC-3 (62116 Activities)
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UO-31 (46270 Activities)
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SN12C (47755 Activities)
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RXF 393 (41971 Activities)
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CAKI-1 (44928 Activities)
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ACHN (49357 Activities)
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A498 (42825 Activities)
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786-0 (47912 Activities)
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NCI/ADR-RES (33767 Activities)
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OVCAR-8 (47708 Activities)
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OVCAR-5 (45555 Activities)
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OVCAR-3 (48710 Activities)
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IGROV-1 (47897 Activities)
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UACC-62 (47335 Activities)
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UACC-257 (46019 Activities)
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SK-MEL-5 (47095 Activities)
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SK-MEL-2 (46422 Activities)
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MDA-MB-435 (38290 Activities)
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M14 (47487 Activities)
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Malme-3M (44254 Activities)
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LOX IMVI (44321 Activities)
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U-251 (51189 Activities)
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SNB-75 (44215 Activities)
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SNB-19 (46794 Activities)
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SF-539 (44845 Activities)
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SF-295 (48000 Activities)
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SF-268 (49410 Activities)
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KM12 (47707 Activities)
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HT-29 (80576 Activities)
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HCT-15 (51914 Activities)
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HCT-116 (91556 Activities)
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HCC 2998 (41480 Activities)
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COLO 205 (50209 Activities)
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NCI-H522 (44358 Activities)
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NCI-H460 (60772 Activities)
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NCI-H23 (49055 Activities)
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NCI-H226 (44470 Activities)
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HOP-62 (47048 Activities)
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EKVX (44102 Activities)
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A549 (127892 Activities)
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SR (39847 Activities)
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RPMI-8226 (44974 Activities)
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MOLT-4 (49676 Activities)
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K562 (73714 Activities)
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HL-60 (67320 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: | 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: 515.67 | Molecular Weight (Monoisotopic): 515.2797 | AlogP: 7.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.39 | CX LogP: 6.23 | CX LogD: 6.22 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -0.97 |
References
| 1. Singh I, Luxami V, Paul K.. (2019) Effective synthesis of benzimidazoles-imidazo[1,2-a]pyrazine conjugates: A comparative study of mono-and bis-benzimidazoles for antitumor activity., 180 [PMID:31344614] [10.1016/j.ejmech.2019.07.042] |
Source
Source(1):