NPASS drugs

Drug Information

Drug ID:	NPD4260
Drug Name:	192C86
Molecular Formula:	C20H33N3O4S
Canonical SMILES:	CCN1C2CC(CC2N(C1=O)/N=C/C(C1CCCCC1)O)SCCCC(=O)O
Standard InCHI:	InChI=1S/C20H33N3O4S/c1-2-22-16-11-15(28-10-6-9-19(25)26)12-17(16)23(20(22)27)21-13-18(24)14-7-4-3-5-8-14/h13-18,24H,2-12H2,1H3,(H,25,26)/b21-13+
Standard InCHIKey:	YDMMNNOYPGHBEY-FYJGNVAPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4260

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	63
0.1-0.2	3634
0.2-0.3	16352
0.3-0.4	9818
0.4-0.5	912
0.5-0.6	110
0.6-0.7	1
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	0.6	NPC220234
Remote Similarity	0.5833	NPC47076
Remote Similarity	0.5833	NPC134504
Remote Similarity	0.5833	NPC313821
Remote Similarity	0.5776	NPC193386
Remote Similarity	0.575	NPC117829
Remote Similarity	0.5748	NPC296143
Remote Similarity	0.5726	NPC124554
Remote Similarity	0.5726	NPC5864
Remote Similarity	0.5726	NPC301148
Remote Similarity	0.5682	NPC473819
Remote Similarity	0.5639	NPC28542
Remote Similarity	0.5635	NPC124549
Remote Similarity	0.563	NPC62263
Remote Similarity	0.563	NPC471098
Remote Similarity	0.563	NPC173763
Remote Similarity	0.5625	NPC67009
Remote Similarity	0.56	NPC314387

Drug Structure

NPD4260 OpenBabel08211704332D 30 32 0 0 1 0 0 0 0 0999 V2000 -0.7697 3.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -3.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -4.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -2.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 -0.9539 -1.0648 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6175 0.5178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2486 0.0178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4539 -5.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 1.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 0.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -6.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -5.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 2.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -1.9309 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -6.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 18 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 23 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006221
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	411.22
ALogP	-2.2035
MLogP	2.78
XLogP	3.616
HDA	7
HBD	2
Rotatable Bonds	12
TPSA	118.74
RO5 Violation	0