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ID: ALA4875732
Max Phase: Preclinical
Molecular Formula: C18H17ClN2O2
Molecular Weight: 328.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(N3CC(CCl)c4ccc(O)cc43)cc2c1
Standard InChI: InChI=1S/C18H17ClN2O2/c1-23-14-3-5-16-11(6-14)7-18(20-16)21-10-12(9-19)15-4-2-13(22)8-17(15)21/h2-8,12,20,22H,9-10H2,1H3
Standard InChI Key: UKOWJBCINRZEMN-UHFFFAOYSA-N
Associated Targets(Human)
EJ 302 Activities
RT-112 346 Activities
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Cytochrome P450 1A1 1169 Activities
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Associated Targets(non-human)
CHO 4503 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 328.80 | Molecular Weight (Monoisotopic): 328.0979 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: 1.03 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -0.04 |
References
| 1. Ortuzar N, Karu K, Presa D, Morais GR, Sheldrake HM, Shnyder SD, Barnieh FM, Loadman PM, Patterson LH, Pors K, Searcey M.. (2021) Probing cytochrome P450 (CYP) bioactivation with chloromethylindoline bioprecursors derived from the duocarmycin family of compounds., 40 [PMID:33932713] [10.1016/j.bmc.2021.116167] |
Source
Source(1):