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 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.

Range	Similarity Score Range
0-0.1	188738
0.1-0.2	19875
0.2-0.3	2690
0.3-0.4	403
0.4-0.5	30
0.5-0.6	3
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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	0.5439	NPC198988
Remote Similarity	0.5172	NPC543770
Remote Similarity	0.5085	NPC326624

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