Drug Information

Drug ID:  NPD1722
Drug Name:  Indalpine
Molecular Formula:  C15H20N2
Canonical SMILES:  N1CCC(CC1)CCc1c[nH]c2c1cccc2
Standard InCHI:  "InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2"
Standard InCHIKey:  SADQVAVFGNTEOD-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1722

Similarity 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 0.6154 NPC232522
Remote Similarity 0.6154 NPC511270
Remote Similarity 0.5833 NPC96102
Remote Similarity 0.5833 NPC603756
Remote Similarity 0.58 NPC84911
Remote Similarity 0.5714 NPC200214
Remote Similarity 0.5714 NPC548359
Remote Similarity 0.5532 NPC545095
Remote Similarity 0.5532 NPC576867
Remote Similarity 0.5532 NPC601214
Remote Similarity 0.5517 NPC469780
Remote Similarity 0.5517 NPC469761
Remote Similarity 0.5517 NPC469783
Remote Similarity 0.5517 NPC469766
Remote Similarity 0.5517 NPC469779
Remote Similarity 0.5517 NPC469768
Remote Similarity 0.5517 NPC469784
Remote Similarity 0.5294 NPC497286
Remote Similarity 0.5283 NPC216077
Remote Similarity 0.5283 NPC540868
Remote Similarity 0.5273 NPC519818
Remote Similarity 0.5273 NPC600736
Remote Similarity 0.5246 NPC575456
Remote Similarity 0.5179 NPC580966
Remote Similarity 0.5179 NPC605329
Remote Similarity 0.5161 NPC469785
Remote Similarity 0.5098 NPC319513
Remote Similarity 0.5098 NPC230869
Remote Similarity 0.5098 NPC279081
Remote Similarity 0.5098 NPC126427
Remote Similarity 0.5098 NPC607171
Remote Similarity 0.5088 NPC505123

Drug Structure

External Identifiers

TTD  
DrugBank   DB08953
ChEMBL   CHEMBL276520
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI   134939
CAS Number  63758-79-2

Drug Properties

Molecular Weight  228.16
ALogP  -1.3817
MLogP  2.89
XLogP  3.418
HDA  2
HBD  2
Rotatable Bonds  3
TPSA  27.82
RO5 Violation  0