ID: ALA168233
Chembl Id: CHEMBL168233
PubChem CID: 10473815
Max Phase: Preclinical
Molecular Formula: C15H22N8O3
Molecular Weight: 362.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC=O)cn2C)cn1C
Standard InChI: InChI=1S/C15H22N8O3/c1-21(2)6-5-16-14(25)12-19-11(8-23(12)4)20-15(26)13-18-10(17-9-24)7-22(13)3/h7-9H,5-6H2,1-4H3,(H,16,25)(H,17,24)(H,20,26)
Standard InChI Key: MUFFRHONDRWNDJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 362.39 | Molecular Weight (Monoisotopic): 362.1815 | AlogP: -0.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.18 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 8.51 | CX LogP: -0.50 | CX LogD: -1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -0.90 |
| 1. Lee M, Rhodes AL, Wyatt MD, D'Incalci M, Forrow S, Hartley JA.. (1993) In vitro cytotoxicity of GC sequence directed alkylating agents related to distamycin., 36 (7): [PMID:8464041] [10.1021/jm00059a011] |
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