ID: ALA102072
Chembl Id: CHEMBL102072
PubChem CID: 135543682
Max Phase: Preclinical
Molecular Formula: C24H32N4
Molecular Weight: 376.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1C[C@]2(C)C(NCCCCN)=Nc3ccccc3[C@@H]2N(C)c2ccccc21
Standard InChI: InChI=1S/C24H32N4/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)/t17?,22-,24-/m0/s1
Standard InChI Key: DNXDHQPPTXLGCE-TWWXXLKNSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 1. Delcros JG, Tomasi S, Duhieu S, Foucault M, Martin B, Le Roch M, Eifler-Lima V, Renault J, Uriac P.. (2006) Effect of polyamine homologation on the transport and biological properties of heterocyclic amidines., 49 (1): [PMID:16392808] [10.1021/jm050018q] |
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