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ID: ALA2409413
Max Phase: Preclinical
Molecular Formula: C23H19ClN2O3
Molecular Weight: 406.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1
Standard InChI: InChI=1S/C23H19ClN2O3/c1-29-15-6-7-18-13(8-15)9-19(25-18)23(28)26-12-14(11-24)22-17-5-3-2-4-16(17)21(27)10-20(22)26/h2-10,14,25,27H,11-12H2,1H3
Standard InChI Key: IMPWYRASDRUABE-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: 406.87 | Molecular Weight (Monoisotopic): 406.1084 | AlogP: 5.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.76 | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.30 |
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):