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ID: ALA5279570
Max Phase: Preclinical
Molecular Formula: C30H21N5
Molecular Weight: 451.53
Associated Items:
ID: ALA5279570
Max Phase: Preclinical
Molecular Formula: C30H21N5
Molecular Weight: 451.53
Associated Items:
Canonical SMILES: c1ccc(Cn2cnc3ccc(-c4nc(-c5cccc6ccccc56)cn5ccnc45)cc32)cc1
Standard InChI: InChI=1S/C30H21N5/c1-2-7-21(8-3-1)18-35-20-32-26-14-13-23(17-28(26)35)29-30-31-15-16-34(30)19-27(33-29)25-12-6-10-22-9-4-5-11-24(22)25/h1-17,19-20H,18H2
Standard InChI Key: IJHOPADIUYEXIR-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 451.53 | Molecular Weight (Monoisotopic): 451.1797 | AlogP: 6.61 | #Rotatable Bonds: 4 |
Polar Surface Area: 48.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 5.00 | CX LogP: 5.83 | CX LogD: 5.83 |
Aromatic Rings: 7 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: -1.30 |
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(1):