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ID: ALA1794830
Max Phase: Preclinical
Molecular Formula: C23H30ClN3
Molecular Weight: 347.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC1=Nc2ccccc2[C@@H]2c3cccc(NC)c3C(C)C[C@]12C.Cl
Standard InChI: InChI=1S/C23H29N3.ClH/c1-5-13-25-22-23(3)14-15(2)20-17(10-8-12-19(20)24-4)21(23)16-9-6-7-11-18(16)26-22;/h6-12,15,21,24H,5,13-14H2,1-4H3,(H,25,26);1H/t15?,21-,23+;/m1./s1
Standard InChI Key: FBKHSAMDOZXQKI-ZTKXGQQZSA-N
Associated Targets(Human)
CH1 841 Activities
SK-OV-3 52876 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: 347.51 | Molecular Weight (Monoisotopic): 347.2361 | AlogP: 5.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.42 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.22 | CX LogP: 4.88 | CX LogD: 4.05 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: 0.12 |
References
| 1. Eifler-Lima V, Uriac P, Huet J, Jenkins T, Thurston D. (1995) Relationship between cytotoxicity and DNA-binding affinity of amidine derivatives of tetrahydroquino[4,3-b][1]benzazepines and tetrahydrobenzo[k]naphthyridines, 5 (24): [10.1016/0960-894X(95)00526-9] |
Source
Source(1):