Drug Information| Drug ID: | NPD1360 |
| Drug Name: | Chlorambucil |
| Molecular Formula: | C14H19Cl2NO2 |
| Canonical SMILES: | ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl |
| Standard InCHI: | "InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)" |
| Standard InCHIKey: | JCKYGMPEJWAADB-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | TTD; ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD1360Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.6042 | NPC220547 |
| Remote Similarity | 0.6042 | NPC612031 |
| Remote Similarity | 0.5349 | NPC576312 |
| Remote Similarity | 0.5349 | NPC599840 |
| Molecular Weight | 303.08 |
| ALogP | 1.1176 |
| MLogP | 2.45 |
| XLogP | 4.292 |
| HDA | 3 |
| HBD | 1 |
| Rotatable Bonds | 12 |
| TPSA | 40.54 |
| RO5 Violation | 0 |