| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1794832
Max Phase: Preclinical
Molecular Formula: C23H31ClN4
Molecular Weight: 362.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1cccc2c1C(C)C[C@]1(C)C(NCCCN)=Nc3ccccc3[C@H]21.Cl
Standard InChI: InChI=1S/C23H30N4.ClH/c1-15-14-23(2)21(17-9-6-11-19(25-3)20(15)17)16-8-4-5-10-18(16)27-22(23)26-13-7-12-24;/h4-6,8-11,15,21,25H,7,12-14,24H2,1-3H3,(H,26,27);1H/t15?,21-,23+;/m1./s1
Standard InChI Key: WTRGSCJBMXNXPG-ZTKXGQQZSA-N
Associated Targets(Human)
CH1 841 Activities
SK-OV-3 52876 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: 362.52 | Molecular Weight (Monoisotopic): 362.2470 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.44 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 3.26 | CX LogD: 0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: 0.27 |
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):