| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1794831
Max Phase: Preclinical
Molecular Formula: C23H31ClN4
Molecular Weight: 362.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1C[C@]2(C)C(NCCCN)=Nc3ccccc3[C@@H]2N(C)c2ccccc21.Cl
Standard InChI: InChI=1S/C23H30N4.ClH/c1-16-15-23(2)21(27(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)26-22(23)25-14-8-13-24;/h4-7,9-12,16,21H,8,13-15,24H2,1-3H3,(H,25,26);1H/t16?,21-,23-;/m0./s1
Standard InChI Key: IAMHPGKOLRAMAZ-DWODVSLYSA-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: 3 |
| Polar Surface Area: 53.65 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.27 | CX LogP: 3.90 | CX LogD: 1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: 0.22 |
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):