| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2409421
Max Phase: Preclinical
Molecular Formula: C20H16ClN3O2
Molecular Weight: 365.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc2cc(O)ccc2[nH]1)N1CC(CCl)c2c1ccc1[nH]ccc21
Standard InChI: InChI=1S/C20H16ClN3O2/c21-9-12-10-24(18-4-3-16-14(19(12)18)5-6-22-16)20(26)17-8-11-7-13(25)1-2-15(11)23-17/h1-8,12,22-23,25H,9-10H2
Standard InChI Key: QNIJMSMPYKMHQG-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
RT-112 346 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 365.82 | Molecular Weight (Monoisotopic): 365.0931 | AlogP: 4.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -0.34 |
References
| 1. Sheldrake HM, Travica S, Johansson I, Loadman PM, Sutherland M, Elsalem L, Illingworth N, Cresswell AJ, Reuillon T, Shnyder SD, Mkrtchian S, Searcey M, Ingelman-Sundberg M, Patterson LH, Pors K.. (2013) Re-engineering of the duocarmycin structural architecture enables bioprecursor development targeting CYP1A1 and CYP2W1 for biological activity., 56 (15): [PMID:23844629] [10.1021/jm4000209] |
Source
Source(1):