NPASS drugs

Drug Information

Drug ID:	NPD3712
Drug Name:	Tedisamil
Molecular Formula:	C19H32N2
Canonical SMILES:	C1CCC2(C1)C1CN(CC2CN(C1)CC1CC1)CC1CC1
Standard InCHI:	InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2
Standard InCHIKey:	CTIRHWCPXYGDGF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3712

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	288
0.1-0.2	17242
0.2-0.3	11943
0.3-0.4	1226
0.4-0.5	143
0.5-0.6	41
0.6-0.7	6
0.7-0.8	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8113	NPC201713
Remote Similarity	0.661	NPC228980
Remote Similarity	0.661	NPC243635
Remote Similarity	0.661	NPC151004
Remote Similarity	0.6508	NPC231129
Remote Similarity	0.6406	NPC82919
Remote Similarity	0.6154	NPC21781
Remote Similarity	0.5915	NPC271640
Remote Similarity	0.5797	NPC53276
Remote Similarity	0.5733	NPC17770
Remote Similarity	0.5714	NPC469970
Remote Similarity	0.5679	NPC153734

Drug Structure

NPD3712 OpenBabel08211703112D 21 25 0 0 1 0 0 0 0 0999 V2000 -1.0424 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0764 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 -0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 0.8344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9633 0.0005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 1.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 0.3534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	288.26
ALogP	-0.927
MLogP	3.33
XLogP	3.706
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	6.48
RO5 Violation	0