NPASS drugs

Drug Information

Drug ID:	NPD1597
Drug Name:	11C-6-Me-BTA-1
Molecular Formula:	C15H14N2S
Canonical SMILES:	[11CH3]Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C
Standard InCHI:	InChI=1S/C15H14N2S/c1-10-3-8-13-14(9-10)18-15(17-13)11-4-6-12(16-2)7-5-11/h3-9,16H,1-2H3/i2-1
Standard InCHIKey:	GGFYWXBSNMOKOK-JVVVGQRLSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1597

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.

Range	Similarity Score Range
0-0.1	996
0.1-0.2	11257
0.2-0.3	12801
0.3-0.4	2801
0.4-0.5	1611
0.5-0.6	1111
0.6-0.7	276
0.7-0.8	34
0.8-0.85	2
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9257	NPC161108
Intermediate Similarity	0.8252	NPC273714
Intermediate Similarity	0.8105	NPC320863
Intermediate Similarity	0.7929	NPC164228
Intermediate Similarity	0.7838	NPC287895
Intermediate Similarity	0.7799	NPC148592
Intermediate Similarity	0.7755	NPC69277
Intermediate Similarity	0.7703	NPC151779
Intermediate Similarity	0.7451	NPC179365
Intermediate Similarity	0.7358	NPC88121

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD	DIB006154
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	254.09
ALogP	0.9145
MLogP	2.78
XLogP	4.172
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	53.16
RO5 Violation	0