| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1795027
Max Phase: Preclinical
Molecular Formula: C24H33ClN4
Molecular Weight: 376.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1C[C@]2(C)C(NCCCCN)=Nc3ccccc3[C@@H]2N(C)c2ccccc21.Cl
Standard InChI: InChI=1S/C24H32N4.ClH/c1-17-16-24(2)22(28(3)21-13-7-5-10-18(17)21)19-11-4-6-12-20(19)27-23(24)26-15-9-8-14-25;/h4-7,10-13,17,22H,8-9,14-16,25H2,1-3H3,(H,26,27);1H/t17?,22-,24-;/m0./s1
Standard InChI Key: CKYDDABAYJFNLO-FDUCZMPMSA-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: 4 |
| 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: 9.91 | CX LogP: 4.41 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | 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):