NPASS drugs

Drug Information

Drug ID:	NPD5193
Drug Name:	TAN-1496
Molecular Formula:	C22H28N2O9S2
Canonical SMILES:	OC[C@]12SS[C@@]3(N(C1=O)[C@@H]1C[C@]4([C@H]([C@@]1(C3)OC(=O)C)OC(=O)C)OC(C(C4=O)(C)C)C)C(=O)N2C
Standard InCHI:	InChI=1S/C22H28N2O9S2/c1-10-18(4,5)14(28)19(32-10)7-13-20(33-12(3)27,15(19)31-11(2)26)8-21-16(29)23(6)22(9-25,35-34-21)17(30)24(13)21/h10,13,15,25H,7-9H2,1-6H3/t10?,13-,15-,19+,20+,21-,22+/m1/s1
Standard InCHIKey:	WHJUXIMYCYVBTA-YXFJOVHWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5193

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	153
0.1-0.2	2325
0.2-0.3	13178
0.3-0.4	11104
0.4-0.5	3807
0.5-0.6	292
0.6-0.7	29
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	0.9848	NPC956
High Similarity	0.9545	NPC88943
Remote Similarity	0.6939	NPC25327
Remote Similarity	0.669	NPC241294
Remote Similarity	0.669	NPC202722
Remote Similarity	0.669	NPC471846
Remote Similarity	0.669	NPC471845
Remote Similarity	0.669	NPC39041
Remote Similarity	0.6573	NPC271115
Remote Similarity	0.649	NPC8325
Remote Similarity	0.6434	NPC309731
Remote Similarity	0.6424	NPC212106
Remote Similarity	0.64	NPC474371
Remote Similarity	0.6376	NPC473477
Remote Similarity	0.6286	NPC471844
Remote Similarity	0.6196	NPC243412
Remote Similarity	0.619	NPC28542
Remote Similarity	0.6169	NPC309249
Remote Similarity	0.6139	NPC474210
Remote Similarity	0.6133	NPC266910
Remote Similarity	0.6127	NPC137453
Remote Similarity	0.6101	NPC45813
Remote Similarity	0.6078	NPC309525
Remote Similarity	0.6071	NPC227622
Remote Similarity	0.6058	NPC160066
Remote Similarity	0.6049	NPC469800
Remote Similarity	0.6045	NPC476019
Remote Similarity	0.6026	NPC477238
Remote Similarity	0.6015	NPC322966
Remote Similarity	0.6013	NPC120420
Remote Similarity	0.6	NPC476497
Remote Similarity	0.5975	NPC99864
Remote Similarity	0.5972	NPC67009
Remote Similarity	0.5939	NPC276822
Remote Similarity	0.5935	NPC476951
Remote Similarity	0.5935	NPC476501
Remote Similarity	0.593	NPC316244
Remote Similarity	0.5915	NPC97336
Remote Similarity	0.5909	NPC211848
Remote Similarity	0.5906	NPC475342
Remote Similarity	0.5897	NPC220396
Remote Similarity	0.5894	NPC477237
Remote Similarity	0.586	NPC470539
Remote Similarity	0.5857	NPC220234
Remote Similarity	0.5839	NPC82129
Remote Similarity	0.5827	NPC471843
Remote Similarity	0.5786	NPC120335
Remote Similarity	0.5778	NPC203170
Remote Similarity	0.5764	NPC323720
Remote Similarity	0.574	NPC185590
Remote Similarity	0.574	NPC15440
Remote Similarity	0.574	NPC264958
Remote Similarity	0.5724	NPC476952
Remote Similarity	0.5714	NPC277918
Remote Similarity	0.5714	NPC475987
Remote Similarity	0.5714	NPC313348
Remote Similarity	0.5704	NPC52533
Remote Similarity	0.5698	NPC314050
Remote Similarity	0.5698	NPC315809
Remote Similarity	0.5667	NPC471202
Remote Similarity	0.5667	NPC63191
Remote Similarity	0.566	NPC476967
Remote Similarity	0.5649	NPC88190
Remote Similarity	0.5634	NPC475440
Remote Similarity	0.5633	NPC470537
Remote Similarity	0.5633	NPC262880
Remote Similarity	0.5633	NPC280903
Remote Similarity	0.5633	NPC247902
Remote Similarity	0.5625	NPC124554
Remote Similarity	0.5625	NPC313657
Remote Similarity	0.5625	NPC301148
Remote Similarity	0.5625	NPC5864
Remote Similarity	0.5613	NPC238323
Remote Similarity	0.5612	NPC469998

Drug Structure

NPD5193 OpenBabel08211706322D 36 40 0 0 1 0 0 0 0 0999 V2000 5.4444 3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -1.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 1.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 2.8367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8959 -1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 1.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1393 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 0.4577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5563 -0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 1.5434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1673 0.1222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4967 -0.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3839 0.6650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3839 -0.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4966 0.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 0.5989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 -1.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -2.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 0.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 -1.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 2.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -0.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -0.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -0.4208 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 -2.3718 0.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 9 25 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 26 2 0 0 0 0 11 31 1 0 0 0 0 12 27 2 0 0 0 0 12 33 1 0 0 0 0 13 20 1 6 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 28 2 0 0 0 0 15 19 1 1 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 29 2 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 30 2 0 0 0 0 19 7 1 6 0 0 0 19 32 1 0 0 0 0 20 33 1 1 0 0 0 21 8 1 6 0 0 0 21 24 1 0 0 0 0 21 34 1 0 0 0 0 22 9 1 1 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 25 36 1 0 0 0 0 34 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003566
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	528.12
ALogP	-0.2194
MLogP	2.45
XLogP	-1.488
HDA	11
HBD	1
Rotatable Bonds	12
TPSA	190.35
RO5 Violation	1