| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1794833
Max Phase: Preclinical
Molecular Formula: C24H33ClN4
Molecular Weight: 376.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1cccc2c1C(C)C[C@]1(C)C(NCCCCN)=Nc3ccccc3[C@H]21.Cl
Standard InChI: InChI=1S/C24H32N4.ClH/c1-16-15-24(2)22(18-10-8-12-20(26-3)21(16)18)17-9-4-5-11-19(17)28-23(24)27-14-7-6-13-25;/h4-5,8-12,16,22,26H,6-7,13-15,25H2,1-3H3,(H,27,28);1H/t16?,22-,24+;/m1./s1
Standard InChI Key: FUFKGKGXFZXAEJ-FZIKUABMSA-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: 376.55 | Molecular Weight (Monoisotopic): 376.2627 | AlogP: 4.75 | #Rotatable Bonds: 5 |
| 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: 9.91 | CX LogP: 3.78 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: 0.26 |
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):