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ID: ALA4163792
Max Phase: Preclinical
Molecular Formula: C27H19N3O3S
Molecular Weight: 465.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1C(=O)c1ccccc1
Standard InChI: InChI=1S/C27H19N3O3S/c31-23-15-19-11-5-4-10-18(19)14-20(23)16-28-27(34)29-24-21-12-6-7-13-22(21)30(26(24)33)25(32)17-8-2-1-3-9-17/h1-15,31H,16H2,(H,28,34)/b29-24-
Standard InChI Key: HANSKDOIKKLXTL-OLFWJLLRSA-N
Associated Targets(Human)
Blood (2950 Activities)
MCF7 (126967 Activities)
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MCF10 (107 Activities)
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ACE Tclin Angiotensin-converting enzyme (1423 Activities)
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Associated Targets(non-human)
DNA (609 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 465.53 | Molecular Weight (Monoisotopic): 465.1147 | AlogP: 4.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 5.16 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -0.68 |
References
| 1. Manikandan A, Moharil P, Sathishkumar M, Muñoz-Garay C, Sivakumar A.. (2017) Therapeutic investigations of novel indoxyl-based indolines: A drug target validation and Structure-Activity Relationship of angiotensin-converting enzyme inhibitors with cardiovascular regulation and thrombolytic potential., 141 [PMID:29032034] [10.1016/j.ejmech.2017.09.076] |
Source
Source(1):