NPASS drugs

Drug Information

Drug ID:	NPD3943
Drug Name:
Molecular Formula:	C20H22N2
Canonical SMILES:	CN1CCc2ccccc2Cc2c(CC1)c1ccccc1[nH]2
Standard InCHI:	InChI=1S/C20H22N2/c1-22-12-10-15-6-2-3-7-16(15)14-20-18(11-13-22)17-8-4-5-9-19(17)21-20/h2-9,21H,10-14H2,1H3
Standard InCHIKey:	YEWGIGCYIAMFMA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3943

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	631
0.1-0.2	6170
0.2-0.3	14062
0.3-0.4	5759
0.4-0.5	1942
0.5-0.6	1180
0.6-0.7	765
0.7-0.8	268
0.8-0.85	72
0.85-0.9	36
0.9-0.95	5
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
High Similarity	0.9118	NPC218268
High Similarity	0.9104	NPC475450
High Similarity	0.9044	NPC198988
High Similarity	0.903	NPC22079
High Similarity	0.9015	NPC250361
High Similarity	0.8993	NPC59084
High Similarity	0.8993	NPC2949
High Similarity	0.8955	NPC473587
High Similarity	0.8929	NPC473868
High Similarity	0.8929	NPC63157

Showing 1 to 10 of 200 entries

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Drug Structure

NPD3943 OpenBabel08211704332D 23 26 0 0 0 0 0 0 0 0999 V2000 -1.5388 -4.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 -2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -3.7361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 19 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000862
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4350931
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.18
ALogP	0.5507
MLogP	3.44
XLogP	5.738
HDA	2
HBD	1
Rotatable Bonds	1
TPSA	19.03
RO5 Violation	1