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ID: ALA2409412
Max Phase: Preclinical
Molecular Formula: C23H19ClN2O2
Molecular Weight: 390.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3ccc3ccccc43)cc2c1
Standard InChI: InChI=1S/C23H19ClN2O2/c1-28-17-7-8-19-15(10-17)11-20(25-19)23(27)26-13-16(12-24)22-18-5-3-2-4-14(18)6-9-21(22)26/h2-11,16,25H,12-13H2,1H3
Standard InChI Key: ZQZDMDZWAZDAIM-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
RT-112 346 Activities
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Associated Targets(non-human)
Liver 8163 Activities
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CHO 4503 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: 390.87 | Molecular Weight (Monoisotopic): 390.1135 | AlogP: 5.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.19 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.75 |
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):