NPASS drugs

Drug Information

Drug ID:	NPD3291
Drug Name:
Molecular Formula:	C19H17N5O7S3
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1)O
Standard InCHI:	InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1
Standard InCHIKey:	ZBHXIWJRIFEVQY-IHMPYVIRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3291

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	177
0.1-0.2	3071
0.2-0.3	8959
0.3-0.4	7897
0.4-0.5	10217
0.5-0.6	559
0.6-0.7	10
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 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
Remote Similarity	0.6383	NPC325857
Remote Similarity	0.6364	NPC329731
Remote Similarity	0.6286	NPC4910
Remote Similarity	0.6238	NPC315388
Remote Similarity	0.6186	NPC59827
Remote Similarity	0.6186	NPC184933
Remote Similarity	0.6121	NPC477526
Remote Similarity	0.6111	NPC320751
Remote Similarity	0.6101	NPC477527
Remote Similarity	0.6	NPC478005
Remote Similarity	0.5973	NPC145178
Remote Similarity	0.5973	NPC14877
Remote Similarity	0.5973	NPC475350
Remote Similarity	0.5969	NPC13470
Remote Similarity	0.5949	NPC128237
Remote Similarity	0.5949	NPC83790
Remote Similarity	0.5945	NPC472358
Remote Similarity	0.5938	NPC471653
Remote Similarity	0.5936	NPC108847
Remote Similarity	0.5918	NPC471646
Remote Similarity	0.5918	NPC471647
Remote Similarity	0.5895	NPC251036
Remote Similarity	0.5888	NPC235194
Remote Similarity	0.5888	NPC299806
Remote Similarity	0.5875	NPC475196
Remote Similarity	0.5874	NPC473502
Remote Similarity	0.5854	NPC472923
Remote Similarity	0.5845	NPC186617
Remote Similarity	0.5844	NPC316297
Remote Similarity	0.5844	NPC314817
Remote Similarity	0.5844	NPC66191
Remote Similarity	0.5817	NPC473693
Remote Similarity	0.5817	NPC471568
Remote Similarity	0.5802	NPC475421
Remote Similarity	0.5794	NPC470112
Remote Similarity	0.5794	NPC470903
Remote Similarity	0.5794	NPC167763
Remote Similarity	0.578	NPC477636
Remote Similarity	0.5775	NPC153554
Remote Similarity	0.5759	NPC268170
Remote Similarity	0.5758	NPC189908
Remote Similarity	0.5758	NPC9373
Remote Similarity	0.5749	NPC254700
Remote Similarity	0.5747	NPC477632
Remote Similarity	0.5747	NPC477638
Remote Similarity	0.5742	NPC196091
Remote Similarity	0.5727	NPC477631
Remote Similarity	0.572	NPC478007
Remote Similarity	0.5714	NPC471648
Remote Similarity	0.5708	NPC122427
Remote Similarity	0.5702	NPC246303
Remote Similarity	0.57	NPC324081
Remote Similarity	0.5694	NPC66490
Remote Similarity	0.5686	NPC471649
Remote Similarity	0.5672	NPC478008
Remote Similarity	0.5668	NPC477585
Remote Similarity	0.5668	NPC477588
Remote Similarity	0.5668	NPC477586
Remote Similarity	0.5668	NPC477590
Remote Similarity	0.5663	NPC468984
Remote Similarity	0.566	NPC317362
Remote Similarity	0.566	NPC317725
Remote Similarity	0.566	NPC318930
Remote Similarity	0.566	NPC326407
Remote Similarity	0.5656	NPC165538
Remote Similarity	0.5654	NPC477645
Remote Similarity	0.565	NPC477639
Remote Similarity	0.5636	NPC329961
Remote Similarity	0.5628	NPC21831
Remote Similarity	0.5628	NPC187547
Remote Similarity	0.5619	NPC471651
Remote Similarity	0.5619	NPC138365
Remote Similarity	0.5616	NPC472533
Remote Similarity	0.5613	NPC248670
Remote Similarity	0.5611	NPC311987
Remote Similarity	0.5607	NPC478141

Drug Structure

NPD3291 OpenBabel08211703112D 38 41 0 0 1 0 0 0 0 0999 V2000 0.7765 1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 3.0388 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 -3.5981 0.5000 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 -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 -5.3301 1.5000 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 -5.3301 0.5000 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 -1.0000 -0.0000 0.0000 N 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 -6.1962 -0.0000 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 -6.1391 2.0878 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 -4.4641 -0.0000 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 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 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 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 10 2 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 23 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 1 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 22 2 3 0 0 0 14 25 1 0 0 0 0 15 24 1 0 0 0 0 15 26 2 0 0 0 0 16 24 1 0 0 0 0 16 32 1 1 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 30 1 0 0 0 0 25 37 1 0 0 0 0 28 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001590
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6328657
ChEBI
CAS Number

Drug Properties

Molecular Weight	523.03
ALogP	-0.2539
MLogP	1.9
XLogP	1.708
HDA	9
HBD	4
Rotatable Bonds	12
TPSA	253.78
RO5 Violation	0