ID: ALA103941
Chembl Id: CHEMBL103941
PubChem CID: 10019366
Max Phase: Preclinical
Molecular Formula: C16H37N7
Molecular Weight: 327.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCCCCCCCNCCCCCCCNC(=N)N
Standard InChI: InChI=1S/C16H37N7/c17-15(18)22-13-9-5-1-3-7-11-21-12-8-4-2-6-10-14-23-16(19)20/h21H,1-14H2,(H4,17,18,22)(H4,19,20,23)
Standard InChI Key: QMMDXZGIATZULS-UHFFFAOYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 327.52 | Molecular Weight (Monoisotopic): 327.3110 | AlogP: 1.44 | #Rotatable Bonds: 16 |
| Polar Surface Area: 135.83 | Molecular Species: BASE | HBA: 3 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 12.57 | CX LogP: 1.37 | CX LogD: -6.41 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.13 | Np Likeness Score: 0.12 |
| 1. Lee YB, Park MH, Folk JE.. (1995) Diamine and triamine analogs and derivatives as inhibitors of deoxyhypusine synthase: synthesis and biological activity., 38 (16): [PMID:7636868] [10.1021/jm00016a008] |
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