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ID: ALA2409415
Max Phase: Preclinical
Molecular Formula: C22H20ClN3O3
Molecular Weight: 409.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(C(=O)N3CC(CCl)c4c3ccc3[nH]ccc43)[nH]c2cc1OC
Standard InChI: InChI=1S/C22H20ClN3O3/c1-28-19-8-12-7-17(25-16(12)9-20(19)29-2)22(27)26-11-13(10-23)21-14-5-6-24-15(14)3-4-18(21)26/h3-9,13,24-25H,10-11H2,1-2H3
Standard InChI Key: QYPLOFLFTNKFSU-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
RT-112 346 Activities
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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: 409.87 | Molecular Weight (Monoisotopic): 409.1193 | AlogP: 4.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -0.51 |
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):