Drug ID:   | NPD2775 |
Drug Name:   | Sns-314 |
Molecular Formula:   | C18H15ClN6OS2 |
Canonical SMILES:   | Clc1cccc(c1)N=C(Nc1ncc(s1)CCN=c1[nH]cnc2c1scc2)O |
Standard InCHI:   | InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26) |
Standard InCHIKey:   | FAYAUAZLLLJJGH-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 1 |
Max Developmental Stage Source:   | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Remote Similarity | 0.6769 | NPC164228 |
Remote Similarity | 0.6457 | NPC287895 |
Remote Similarity | 0.625 | NPC151779 |
Remote Similarity | 0.6102 | NPC273714 |
Remote Similarity | 0.6047 | NPC469308 |
Remote Similarity | 0.6042 | NPC216713 |
Remote Similarity | 0.602 | NPC314557 |
Remote Similarity | 0.6011 | NPC69277 |
Remote Similarity | 0.5979 | NPC120070 |
Remote Similarity | 0.5961 | NPC315715 |
Remote Similarity | 0.5926 | NPC320863 |
Remote Similarity | 0.5854 | NPC248454 |
Remote Similarity | 0.5846 | NPC161108 |
Remote Similarity | 0.5833 | NPC317054 |
Remote Similarity | 0.5833 | NPC39092 |
Remote Similarity | 0.5815 | NPC471322 |
Remote Similarity | 0.5815 | NPC173344 |
Remote Similarity | 0.5803 | NPC471957 |
Remote Similarity | 0.5795 | NPC470823 |
Remote Similarity | 0.5789 | NPC149014 |
Remote Similarity | 0.5789 | NPC476454 |
Remote Similarity | 0.5787 | NPC476464 |
Remote Similarity | 0.5773 | NPC143325 |
Remote Similarity | 0.5773 | NPC282531 |
Remote Similarity | 0.5762 | NPC49051 |
Remote Similarity | 0.576 | NPC41982 |
Remote Similarity | 0.5759 | NPC147810 |
Remote Similarity | 0.5751 | NPC153467 |
Remote Similarity | 0.5751 | NPC143872 |
Remote Similarity | 0.575 | NPC225018 |
Remote Similarity | 0.5744 | NPC148592 |
Remote Similarity | 0.5743 | NPC475920 |
Remote Similarity | 0.5743 | NPC49217 |
Remote Similarity | 0.5742 | NPC471609 |
Remote Similarity | 0.5742 | NPC163055 |
Remote Similarity | 0.5739 | NPC77022 |
Remote Similarity | 0.5714 | NPC125416 |
Remote Similarity | 0.5714 | NPC216221 |
Remote Similarity | 0.5701 | NPC138562 |
Remote Similarity | 0.5672 | NPC470203 |
Remote Similarity | 0.565 | NPC135141 |
Remote Similarity | 0.565 | NPC92796 |
Remote Similarity | 0.5646 | NPC314919 |
Remote Similarity | 0.5645 | NPC101165 |
Remote Similarity | 0.5635 | NPC469975 |
Remote Similarity | 0.5628 | NPC135488 |
Remote Similarity | 0.5625 | NPC84268 |
Remote Similarity | 0.5622 | NPC470204 |
Remote Similarity | 0.5622 | NPC122141 |
Remote Similarity | 0.5607 | NPC188104 |
TTD   | DCL000006 |
DrugBank   | DB07361 |
ChEMBL   | CHEMBL482767 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 24995524 |
ChEBI   | 94720 |
CAS Number   |
Molecular Weight   | 430.04 |
ALogP   | 0.8396 |
MLogP   | 2.34 |
XLogP   | 4.765 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 8 |
TPSA   | 150.74 |
RO5 Violation   | 0 |