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ID: ALA5273523
Max Phase: Preclinical
Molecular Formula: C33H29N7
Molecular Weight: 523.64
Associated Items:
Representations
Canonical SMILES: c1ccc(Cn2cnc3ccc(-c4nc(-c5ccc6c(c5)ncn6C5CCCCC5)cn5ccnc45)cc32)cc1
Standard InChI: InChI=1S/C33H29N7/c1-3-7-23(8-4-1)19-39-21-35-27-13-11-25(18-31(27)39)32-33-34-15-16-38(33)20-29(37-32)24-12-14-30-28(17-24)36-22-40(30)26-9-5-2-6-10-26/h1,3-4,7-8,11-18,20-22,26H,2,5-6,9-10,19H2
Standard InChI Key: GLXVLHSJFJDBAD-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
SK-MEL-2 46422 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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UACC-257 46019 Activities
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CAKI-1 44928 Activities
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RXF 393 41971 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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TK-10 45540 Activities
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SN12C 47755 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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SK-OV-3 52876 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-4 44535 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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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 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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CCRF-CEM 65223 Activities
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HL-60 67320 Activities
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MOLT-4 49676 Activities
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RPMI-8226 44974 Activities
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SR 39847 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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HOP-92 41141 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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MDA-MB-231 73002 Activities
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Associated Targets(non-human)
Calf thymus DNA 4845 Activities
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Serum albumin 1163 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: 523.64 | Molecular Weight (Monoisotopic): 523.2484 | AlogP: 7.32 | #Rotatable Bonds: 5 |
| 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: 5.37 | CX LogP: 6.15 | CX LogD: 6.15 |
| Aromatic Rings: 7 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -1.26 |
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):