NPASS drugs

Drug Information

Drug ID:	NPD6121
Drug Name:
Molecular Formula:	C24H42N2O2S2
Canonical SMILES:	OCCc1sc[n+](c1C)CCCCCCCCCCCC[n+]1csc(c1C)CCO
Standard InCHI:	InChI=1S/C24H42N2O2S2/c1-21-23(13-17-27)29-19-25(21)15-11-9-7-5-3-4-6-8-10-12-16-26-20-30-24(14-18-28)22(26)2/h19-20,27-28H,3-18H2,1-2H3/q+2
Standard InCHIKey:	UZPXHZIQHWKNPF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6121

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	86
0.1-0.2	10073
0.2-0.3	16446
0.3-0.4	3294
0.4-0.5	906
0.5-0.6	77
0.6-0.7	4
0.7-0.8	3
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	0.8246	NPC162460
Intermediate Similarity	0.7372	NPC189436
Intermediate Similarity	0.7372	NPC150950
Intermediate Similarity	0.7372	NPC125076
Remote Similarity	0.6875	NPC329165
Remote Similarity	0.6828	NPC320833
Remote Similarity	0.6828	NPC317197
Remote Similarity	0.6115	NPC214375
Remote Similarity	0.5959	NPC89592
Remote Similarity	0.5799	NPC476103
Remote Similarity	0.5793	NPC51692
Remote Similarity	0.5723	NPC161242
Remote Similarity	0.5714	NPC103268
Remote Similarity	0.5695	NPC74917
Remote Similarity	0.5658	NPC120917
Remote Similarity	0.5632	NPC475534
Remote Similarity	0.5632	NPC476080
Remote Similarity	0.5621	NPC473886

Drug Structure

NPD6121 OpenBabel08211708292D 32 33 0 0 0 0 0 0 0 0999 V2000 10.2575 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 1.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 1.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4291 1.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2381 1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1517 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9607 1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 -1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8742 1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6423 -2.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8448 0.0918 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 11.2356 -0.0774 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 11.6423 -0.9909 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 11.9787 0.5918 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.1423 -3.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -1.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6369 -0.8864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6423 -4.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -1.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 25 2 0 0 0 0 19 29 1 0 0 0 0 20 26 2 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 M CHG 2 25 1 26 1 M END $$$$

External Identifiers

TTD	DNCL003748
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11377022
ChEBI
CAS Number

Drug Properties

Molecular Weight	454.27
ALogP	-5.1578
MLogP	3.44
XLogP	6.006
HDA	2
HBD	2
Rotatable Bonds	21
TPSA	104.7
RO5 Violation	2