NPASS drugs

Drug Information

Drug ID:	NPD2620
Drug Name:	Velneperit
Molecular Formula:	C17H24F3N3O3S
Canonical SMILES:	OC(=Nc1ccc(cn1)C(F)(F)F)[C@@H]1CC[C@H](CC1)NS(=O)(=O)C(C)(C)C
Standard InCHI:	InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13-
Standard InCHIKey:	WGEWUYACXPEFPO-AULYBMBSSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2620

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	275
0.1-0.2	3220
0.2-0.3	15538
0.3-0.4	7482
0.4-0.5	2300
0.5-0.6	1575
0.6-0.7	469
0.7-0.8	31
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	0.75	NPC471313
Intermediate Similarity	0.75	NPC471311
Intermediate Similarity	0.7312	NPC471322
Intermediate Similarity	0.7312	NPC324611
Intermediate Similarity	0.7225	NPC469897
Intermediate Similarity	0.7188	NPC475105
Intermediate Similarity	0.7188	NPC475090
Intermediate Similarity	0.7188	NPC329896
Intermediate Similarity	0.7175	NPC49954
Intermediate Similarity	0.7175	NPC474561
Intermediate Similarity	0.7125	NPC89490
Intermediate Similarity	0.7091	NPC471312
Intermediate Similarity	0.7079	NPC160105
Intermediate Similarity	0.7059	NPC84268
Intermediate Similarity	0.7052	NPC469763
Intermediate Similarity	0.7052	NPC25008
Intermediate Similarity	0.7052	NPC469760
Intermediate Similarity	0.7052	NPC469765
Intermediate Similarity	0.7052	NPC259644
Intermediate Similarity	0.7052	NPC469786
Intermediate Similarity	0.7052	NPC73952
Intermediate Similarity	0.7044	NPC166424
Intermediate Similarity	0.7044	NPC146373
Intermediate Similarity	0.7044	NPC245244
Intermediate Similarity	0.7029	NPC129721
Intermediate Similarity	0.7011	NPC212376
Intermediate Similarity	0.7011	NPC80597
Intermediate Similarity	0.7011	NPC75540
Intermediate Similarity	0.7011	NPC211572
Intermediate Similarity	0.7011	NPC70922
Intermediate Similarity	0.7006	NPC282231
Remote Similarity	0.6995	NPC248454
Remote Similarity	0.6981	NPC27740
Remote Similarity	0.6949	NPC279918
Remote Similarity	0.6944	NPC63751
Remote Similarity	0.6932	NPC469762
Remote Similarity	0.6923	NPC314603
Remote Similarity	0.6918	NPC290094
Remote Similarity	0.689	NPC101165
Remote Similarity	0.6875	NPC469785
Remote Similarity	0.6872	NPC311276
Remote Similarity	0.6872	NPC78375
Remote Similarity	0.6872	NPC476446
Remote Similarity	0.6872	NPC469813
Remote Similarity	0.6872	NPC194640
Remote Similarity	0.6852	NPC306397
Remote Similarity	0.6852	NPC212125
Remote Similarity	0.6845	NPC163055
Remote Similarity	0.6829	NPC282398
Remote Similarity	0.6829	NPC315320
Remote Similarity	0.6806	NPC95783
Remote Similarity	0.6802	NPC314372
Remote Similarity	0.6796	NPC54988
Remote Similarity	0.6796	NPC98187
Remote Similarity	0.6792	NPC182570
Remote Similarity	0.6792	NPC48564
Remote Similarity	0.6792	NPC265605
Remote Similarity	0.679	NPC169625
Remote Similarity	0.679	NPC202957
Remote Similarity	0.6788	NPC256893
Remote Similarity	0.6758	NPC201700
Remote Similarity	0.6752	NPC297486
Remote Similarity	0.6752	NPC240136
Remote Similarity	0.6752	NPC471402
Remote Similarity	0.6744	NPC471323
Remote Similarity	0.674	NPC471178
Remote Similarity	0.674	NPC41333
Remote Similarity	0.6732	NPC27802
Remote Similarity	0.6722	NPC59779
Remote Similarity	0.6722	NPC471177
Remote Similarity	0.6722	NPC124542
Remote Similarity	0.672	NPC59269
Remote Similarity	0.6709	NPC91958
Remote Similarity	0.6704	NPC230869
Remote Similarity	0.6702	NPC233936
Remote Similarity	0.6686	NPC190296
Remote Similarity	0.6686	NPC477977
Remote Similarity	0.6685	NPC89562
Remote Similarity	0.6685	NPC40779
Remote Similarity	0.6685	NPC474217
Remote Similarity	0.6685	NPC473057
Remote Similarity	0.6684	NPC163421
Remote Similarity	0.6684	NPC188387
Remote Similarity	0.6667	NPC476322
Remote Similarity	0.6649	NPC473342
Remote Similarity	0.6649	NPC477167
Remote Similarity	0.6648	NPC24678
Remote Similarity	0.6648	NPC105818
Remote Similarity	0.6647	NPC322488
Remote Similarity	0.6633	NPC469308
Remote Similarity	0.663	NPC71079
Remote Similarity	0.663	NPC194411
Remote Similarity	0.6629	NPC471957
Remote Similarity	0.6627	NPC29702
Remote Similarity	0.6615	NPC317030
Remote Similarity	0.6613	NPC317054
Remote Similarity	0.661	NPC470233
Remote Similarity	0.6604	NPC143603
Remote Similarity	0.6596	NPC213468
Remote Similarity	0.6596	NPC248462
Remote Similarity	0.6592	NPC285469
Remote Similarity	0.6588	NPC314102
Remote Similarity	0.6588	NPC251722
Remote Similarity	0.6578	NPC267885
Remote Similarity	0.6575	NPC131718
Remote Similarity	0.6562	NPC474707
Remote Similarity	0.6562	NPC94752
Remote Similarity	0.6559	NPC313730
Remote Similarity	0.6557	NPC477975
Remote Similarity	0.6557	NPC85918
Remote Similarity	0.6556	NPC212742
Remote Similarity	0.6545	NPC278451
Remote Similarity	0.6545	NPC165370
Remote Similarity	0.6543	NPC329825
Remote Similarity	0.6543	NPC151939
Remote Similarity	0.6543	NPC68354
Remote Similarity	0.6538	NPC16667
Remote Similarity	0.6536	NPC76540
Remote Similarity	0.6528	NPC204565
Remote Similarity	0.6524	NPC469938
Remote Similarity	0.6524	NPC110500
Remote Similarity	0.6524	NPC203468
Remote Similarity	0.6524	NPC329688
Remote Similarity	0.6524	NPC189812
Remote Similarity	0.6524	NPC37423
Remote Similarity	0.6524	NPC275305
Remote Similarity	0.6524	NPC149155
Remote Similarity	0.6522	NPC49217
Remote Similarity	0.6522	NPC127730
Remote Similarity	0.6522	NPC34300
Remote Similarity	0.6522	NPC278366
Remote Similarity	0.6519	NPC56765
Remote Similarity	0.6517	NPC216713
Remote Similarity	0.6514	NPC159856
Remote Similarity	0.6512	NPC315348
Remote Similarity	0.6512	NPC32002
Remote Similarity	0.6512	NPC316811
Remote Similarity	0.651	NPC15102
Remote Similarity	0.6508	NPC248041
Remote Similarity	0.6508	NPC126709
Remote Similarity	0.6503	NPC46358
Remote Similarity	0.6503	NPC162268
Remote Similarity	0.6495	NPC173028
Remote Similarity	0.6495	NPC213629
Remote Similarity	0.6495	NPC65215
Remote Similarity	0.6492	NPC472110
Remote Similarity	0.6492	NPC472109
Remote Similarity	0.6491	NPC65408
Remote Similarity	0.6489	NPC203754
Remote Similarity	0.6489	NPC150048
Remote Similarity	0.6486	NPC317430
Remote Similarity	0.6486	NPC78020
Remote Similarity	0.648	NPC477166
Remote Similarity	0.648	NPC304187
Remote Similarity	0.6477	NPC235684
Remote Similarity	0.6474	NPC314491
Remote Similarity	0.6474	NPC469784
Remote Similarity	0.6474	NPC469779
Remote Similarity	0.6474	NPC469768
Remote Similarity	0.6474	NPC469780
Remote Similarity	0.6474	NPC300688
Remote Similarity	0.6474	NPC469783
Remote Similarity	0.6474	NPC469767
Remote Similarity	0.6474	NPC469761
Remote Similarity	0.6471	NPC259545
Remote Similarity	0.6471	NPC472123
Remote Similarity	0.6467	NPC476131
Remote Similarity	0.6458	NPC228835
Remote Similarity	0.6458	NPC285923
Remote Similarity	0.6448	NPC470203
Remote Similarity	0.6441	NPC477974
Remote Similarity	0.6437	NPC476454
Remote Similarity	0.6437	NPC469766
Remote Similarity	0.6432	NPC108469
Remote Similarity	0.6429	NPC135141
Remote Similarity	0.6429	NPC476685
Remote Similarity	0.6429	NPC69914
Remote Similarity	0.6429	NPC92796
Remote Similarity	0.6429	NPC476689
Remote Similarity	0.6429	NPC476687
Remote Similarity	0.6421	NPC283219
Remote Similarity	0.6421	NPC176199
Remote Similarity	0.6421	NPC232340
Remote Similarity	0.6421	NPC215795
Remote Similarity	0.6416	NPC73767
Remote Similarity	0.6413	NPC102423
Remote Similarity	0.6413	NPC97367
Remote Similarity	0.641	NPC321708
Remote Similarity	0.641	NPC472289
Remote Similarity	0.6409	NPC476464
Remote Similarity	0.6395	NPC84911
Remote Similarity	0.6394	NPC31385
Remote Similarity	0.6394	NPC110602
Remote Similarity	0.6394	NPC75726
Remote Similarity	0.6394	NPC471603
Remote Similarity	0.6393	NPC470204
Remote Similarity	0.6392	NPC62749
Remote Similarity	0.6389	NPC200214
Remote Similarity	0.6384	NPC143872
Remote Similarity	0.6383	NPC477976

Drug Structure

NPD2620 OpenBabel08211702172D 29 30 0 0 1 0 0 0 0 0999 V2000 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.0000 0.0000 C 0 0 0 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 5.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 5.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 15 1 6 0 0 0 12 17 1 0 0 0 0 13 23 1 1 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 22 2 3 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	407.15
ALogP	0.8537
MLogP	2.23
XLogP	3.741
HDA	6
HBD	2
Rotatable Bonds	13
TPSA	100.03
RO5 Violation	0