NPASS drugs

Drug Information

Drug ID:	NPD3966
Drug Name:
Molecular Formula:	C20H22N6O6S3
Canonical SMILES:	OCCc1sc[n+](c1C)CC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(/C(=N/OC)/c1csc(=N)[nH]1)O
Standard InCHI:	InChI=1S/C20H22N6O6S3/c1-9-12(3-4-27)35-8-25(9)5-10-6-33-18-14(17(29)26(18)15(10)19(30)31)23-16(28)13(24-32-2)11-7-34-20(21)22-11/h7-8,14,18,27H,3-6H2,1-2H3,(H3-,21,22,23,28,30,31)/p+1/b24-13+/t14-,18-/m1/s1
Standard InCHIKey:	CACKKRDZXIEUIV-ZIUXXJJSSA-O
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3966

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	172
0.1-0.2	8397
0.2-0.3	17681
0.3-0.4	3245
0.4-0.5	1282
0.5-0.6	105
0.6-0.7	5
0.7-0.8	3
0.8-0.85	0
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	0.7152	NPC150950
Intermediate Similarity	0.7152	NPC189436
Intermediate Similarity	0.7152	NPC125076
Remote Similarity	0.6842	NPC329165
Remote Similarity	0.6802	NPC317197
Remote Similarity	0.6802	NPC320833
Remote Similarity	0.6456	NPC143325
Remote Similarity	0.6034	NPC103268
Remote Similarity	0.5912	NPC162460
Remote Similarity	0.5882	NPC478030
Remote Similarity	0.5874	NPC122427
Remote Similarity	0.5874	NPC329961
Remote Similarity	0.5872	NPC477417
Remote Similarity	0.5872	NPC477419
Remote Similarity	0.5838	NPC475390
Remote Similarity	0.5817	NPC165538
Remote Similarity	0.573	NPC469801
Remote Similarity	0.5636	NPC475350
Remote Similarity	0.5636	NPC14877
Remote Similarity	0.5636	NPC145178
Remote Similarity	0.5632	NPC119481
Remote Similarity	0.5604	NPC96016

Drug Structure

NPD3966 OpenBabel08211704332D 40 43 0 0 1 0 0 0 0 0999 V2000 -5.5856 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0413 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6291 -1.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6749 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 0.0000 C 0 0 0 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 -1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 1.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 0.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 0.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2223 -1.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 1.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 -0.3082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5468 -1.2024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 2.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 1.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8101 -2.7635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 11 2 0 0 0 0 7 34 1 0 0 0 0 8 25 2 0 0 0 0 8 35 1 0 0 0 0 9 12 2 0 0 0 0 9 25 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 24 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 1 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 23 2 3 0 0 0 16 28 1 0 0 0 0 17 26 1 0 0 0 0 17 29 2 0 0 0 0 18 26 1 0 0 0 0 18 33 1 1 0 0 0 19 30 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 32 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 31 40 1 0 0 0 0 M CHG 1 25 1 M END $$$$

External Identifiers

TTD	DIB000699
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9577436
ChEBI
CAS Number

Drug Properties

Molecular Weight	539.08
ALogP	-1.7174
MLogP	2.01
XLogP	1.234
HDA	9
HBD	5
Rotatable Bonds	14
TPSA	250.62
RO5 Violation	0