NPASS drugs

Drug Information

Drug ID:	NPD565
Drug Name:	Pozanicline
Molecular Formula:	C11H16N2O
Canonical SMILES:	Cc1ncccc1OC[C@@H]1CCCN1
Standard InCHI:	InChI=1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m0/s1
Standard InCHIKey:	YRVIKLBSVVNSHF-JTQLQIEISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD565

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	379
0.1-0.2	8956
0.2-0.3	4862
0.3-0.4	11233
0.4-0.5	3031
0.5-0.6	1708
0.6-0.7	644
0.7-0.8	76
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8	NPC84853
Intermediate Similarity	0.7838	NPC19872
Intermediate Similarity	0.7784	NPC187558
Intermediate Similarity	0.774	NPC161887
Intermediate Similarity	0.7735	NPC76748
Intermediate Similarity	0.7709	NPC20249
Intermediate Similarity	0.7692	NPC92111
Intermediate Similarity	0.7683	NPC220523
Intermediate Similarity	0.768	NPC296527
Intermediate Similarity	0.764	NPC219963

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DCL000675
DrugBank	DB05458
ChEMBL	CHEMBL127071
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	178052
ChEBI
CAS Number	161417-03-4

Drug Properties

Molecular Weight	192.13
ALogP	-0.7382
MLogP	2.34
XLogP	1.61
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	34.15
RO5 Violation	0