NPASS drugs

Drug Information

Drug ID:	NPD6193
Drug Name:
Molecular Formula:	C25H25ClN2O4S
Canonical SMILES:	OC(=O)CCCN(C(=O)[C@@]1(C)CCN1C(=O)c1csc2c1cccc2)Cc1cccc(c1)Cl
Standard InCHI:	InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1
Standard InCHIKey:	MPMKMQHJHDHPBE-RUZDIDTESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6193

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	169
0.1-0.2	1666
0.2-0.3	8352
0.3-0.4	14713
0.4-0.5	5537
0.5-0.6	447
0.6-0.7	6
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	0.6474	NPC468984
Remote Similarity	0.6257	NPC13470
Remote Similarity	0.6236	NPC313850
Remote Similarity	0.6049	NPC113099
Remote Similarity	0.6024	NPC302169
Remote Similarity	0.6024	NPC27833
Remote Similarity	0.5963	NPC181390
Remote Similarity	0.5934	NPC105717
Remote Similarity	0.5932	NPC316906
Remote Similarity	0.592	NPC473962
Remote Similarity	0.5912	NPC55529
Remote Similarity	0.5886	NPC473418
Remote Similarity	0.5848	NPC79698
Remote Similarity	0.5843	NPC89489
Remote Similarity	0.5838	NPC473322
Remote Similarity	0.5806	NPC286551
Remote Similarity	0.5805	NPC300315
Remote Similarity	0.58	NPC161143
Remote Similarity	0.5773	NPC315388
Remote Similarity	0.5769	NPC322878
Remote Similarity	0.5746	NPC161069
Remote Similarity	0.5736	NPC318930
Remote Similarity	0.5736	NPC317725
Remote Similarity	0.5736	NPC326407
Remote Similarity	0.5736	NPC317362
Remote Similarity	0.5722	NPC475920
Remote Similarity	0.5714	NPC149571
Remote Similarity	0.5706	NPC130655
Remote Similarity	0.5705	NPC120203
Remote Similarity	0.5689	NPC239357
Remote Similarity	0.5683	NPC471680
Remote Similarity	0.5682	NPC126458
Remote Similarity	0.5682	NPC255447
Remote Similarity	0.5681	NPC143325
Remote Similarity	0.5677	NPC73644
Remote Similarity	0.5657	NPC111428
Remote Similarity	0.5655	NPC470545
Remote Similarity	0.5647	NPC200964
Remote Similarity	0.5645	NPC283783
Remote Similarity	0.5632	NPC322433
Remote Similarity	0.5625	NPC200589
Remote Similarity	0.5622	NPC138775
Remote Similarity	0.5621	NPC470546
Remote Similarity	0.5619	NPC189116
Remote Similarity	0.5611	NPC325599
Remote Similarity	0.561	NPC313981

Drug Structure

NPD6193 OpenBabel08211709092D 34 37 0 0 1 0 0 0 0 0999 V2000 1.9659 -1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -3.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 -3.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -3.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -1.5176 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 3.7083 -4.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -3.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 -4.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4502 -2.0776 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 -3.2888 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9331 -5.6402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -2.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 -2.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -2.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -2.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -0.5670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -2.5529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 21 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 33 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 23 31 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 32 2 0 0 0 0 25 1 1 1 0 0 0 25 28 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018000
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57520598
ChEBI
CAS Number

Drug Properties

Molecular Weight	484.12
ALogP	-0.5263
MLogP	3.33
XLogP	4.475
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	106.16
RO5 Violation	0