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ID: ALA2409414
Max Phase: Preclinical
Molecular Formula: C21H18ClN3O2
Molecular Weight: 379.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3ccc3[nH]ccc43)cc2c1
Standard InChI: InChI=1S/C21H18ClN3O2/c1-27-14-2-3-16-12(8-14)9-18(24-16)21(26)25-11-13(10-22)20-15-6-7-23-17(15)4-5-19(20)25/h2-9,13,23-24H,10-11H2,1H3
Standard InChI Key: ZHFAARVXMYJTEZ-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2W1 1 Activities
HEK293 82097 Activities
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RT-112 346 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: 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
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Properties
| Molecular Weight: 379.85 | Molecular Weight (Monoisotopic): 379.1088 | AlogP: 4.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.19 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.65 |
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):