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ID: ALA5281216
Max Phase: Preclinical
Molecular Formula: C23H21N5S
Molecular Weight: 399.52
Associated Items:
Representations
Canonical SMILES: c1csc(-c2cn3ccnc3c(-c3ccc4ncn(C5CCCCC5)c4c3)n2)c1
Standard InChI: InChI=1S/C23H21N5S/c1-2-5-17(6-3-1)28-15-25-18-9-8-16(13-20(18)28)22-23-24-10-11-27(23)14-19(26-22)21-7-4-12-29-21/h4,7-15,17H,1-3,5-6H2
Standard InChI Key: AGFWCQZBIUVSKS-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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MDA-MB-231 (73002 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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A498 (42825 Activities)
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786-0 (47912 Activities)
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OVCAR-8 (47708 Activities)
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UACC-62 (47335 Activities)
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SK-MEL-5 (47095 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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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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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-92 (41141 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: 399.52 | Molecular Weight (Monoisotopic): 399.1518 | AlogP: 5.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -1.57 |
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):