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ID: ALA2409417
Max Phase: Preclinical
Molecular Formula: C20H14ClF2N3O
Molecular Weight: 385.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc2cc(F)c(F)cc2[nH]1)N1CC(CCl)c2c1ccc1[nH]ccc21
Standard InChI: InChI=1S/C20H14ClF2N3O/c21-8-11-9-26(18-2-1-15-12(19(11)18)3-4-24-15)20(27)17-6-10-5-13(22)14(23)7-16(10)25-17/h1-7,11,24-25H,8-9H2
Standard InChI Key: UIFYBRRQATZQND-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: 385.80 | Molecular Weight (Monoisotopic): 385.0793 | AlogP: 4.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -0.92 |
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):