NPASS drugs

Drug Information

Drug ID:	NPD6631
Drug Name:
Molecular Formula:	C26H33F3N4O7
Canonical SMILES:	[O-]C(=O)CNC(=O)c1ccc(cc1)C(=O)NC(C(=O)N1CCCC1C(=NC(C(=O)C(F)(F)F)C(C)C)O)C(C)C
Standard InCHI:	InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/p-1
Standard InCHIKey:	MRTSIBBMOWLRPY-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6631

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	118
0.1-0.2	828
0.2-0.3	4597
0.3-0.4	14544
0.4-0.5	8384
0.5-0.6	1970
0.6-0.7	360
0.7-0.8	89
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	0.7914	NPC200964
Intermediate Similarity	0.7771	NPC469903
Intermediate Similarity	0.7754	NPC239357
Intermediate Similarity	0.7697	NPC52748
Intermediate Similarity	0.7688	NPC469901
Intermediate Similarity	0.7667	NPC178662
Intermediate Similarity	0.7667	NPC92784
Intermediate Similarity	0.7667	NPC470884
Intermediate Similarity	0.7667	NPC98424
Intermediate Similarity	0.7667	NPC476133
Intermediate Similarity	0.7647	NPC315266
Intermediate Similarity	0.7578	NPC469902
Intermediate Similarity	0.755	NPC132636
Intermediate Similarity	0.7548	NPC311658
Intermediate Similarity	0.75	NPC6975
Intermediate Similarity	0.75	NPC471821
Intermediate Similarity	0.75	NPC471820
Intermediate Similarity	0.7484	NPC473002
Intermediate Similarity	0.7483	NPC71684
Intermediate Similarity	0.7452	NPC2501
Intermediate Similarity	0.7448	NPC22746
Intermediate Similarity	0.7432	NPC200589
Intermediate Similarity	0.7419	NPC5620
Intermediate Similarity	0.7419	NPC209509
Intermediate Similarity	0.7403	NPC77905
Intermediate Similarity	0.7397	NPC101719
Intermediate Similarity	0.7383	NPC255447
Intermediate Similarity	0.7376	NPC285926
Intermediate Similarity	0.7376	NPC315276
Intermediate Similarity	0.7376	NPC14672
Intermediate Similarity	0.7372	NPC262077
Intermediate Similarity	0.7368	NPC471264
Intermediate Similarity	0.7368	NPC471265
Intermediate Similarity	0.7365	NPC473322
Intermediate Similarity	0.7361	NPC202521
Intermediate Similarity	0.7355	NPC476978
Intermediate Similarity	0.7351	NPC248283
Intermediate Similarity	0.7351	NPC141050
Intermediate Similarity	0.7338	NPC269398
Intermediate Similarity	0.7338	NPC263493
Intermediate Similarity	0.7333	NPC189116
Intermediate Similarity	0.7329	NPC222466
Intermediate Similarity	0.7312	NPC122590
Intermediate Similarity	0.731	NPC252878
Intermediate Similarity	0.7305	NPC469904
Intermediate Similarity	0.7292	NPC476990
Intermediate Similarity	0.729	NPC161069
Intermediate Similarity	0.7267	NPC130309
Intermediate Similarity	0.726	NPC46427
Intermediate Similarity	0.7256	NPC473003
Intermediate Similarity	0.7248	NPC111428
Intermediate Similarity	0.7233	NPC129666
Intermediate Similarity	0.7214	NPC474584
Intermediate Similarity	0.7203	NPC470545
Intermediate Similarity	0.7202	NPC473000
Intermediate Similarity	0.7197	NPC477217
Intermediate Similarity	0.7197	NPC201244
Intermediate Similarity	0.7195	NPC469898
Intermediate Similarity	0.7193	NPC469900
Intermediate Similarity	0.7188	NPC475168
Intermediate Similarity	0.7188	NPC7817
Intermediate Similarity	0.7179	NPC468984
Intermediate Similarity	0.7172	NPC27833
Intermediate Similarity	0.717	NPC240848
Intermediate Similarity	0.7153	NPC470546
Intermediate Similarity	0.7143	NPC175726
Intermediate Similarity	0.7143	NPC474082
Intermediate Similarity	0.7134	NPC197743
Intermediate Similarity	0.7134	NPC297145
Intermediate Similarity	0.7133	NPC470544
Intermediate Similarity	0.7114	NPC477937
Intermediate Similarity	0.7107	NPC138775
Intermediate Similarity	0.7107	NPC135121
Intermediate Similarity	0.7101	NPC66490
Intermediate Similarity	0.7097	NPC122553
Intermediate Similarity	0.7089	NPC316008
Intermediate Similarity	0.7089	NPC313867
Intermediate Similarity	0.7086	NPC300315
Intermediate Similarity	0.7059	NPC287401
Intermediate Similarity	0.7055	NPC470902
Intermediate Similarity	0.7052	NPC473001
Intermediate Similarity	0.7051	NPC239762
Intermediate Similarity	0.7051	NPC163392
Intermediate Similarity	0.7044	NPC314358
Intermediate Similarity	0.7025	NPC315283
Intermediate Similarity	0.7025	NPC314388
Intermediate Similarity	0.7	NPC329761
Intermediate Similarity	0.7	NPC322433
Intermediate Similarity	0.7	NPC225648
Remote Similarity	0.6994	NPC473341
Remote Similarity	0.6993	NPC33742
Remote Similarity	0.6987	NPC89489
Remote Similarity	0.6981	NPC322878
Remote Similarity	0.6968	NPC314835
Remote Similarity	0.6962	NPC139326
Remote Similarity	0.6962	NPC197682
Remote Similarity	0.6946	NPC154478
Remote Similarity	0.6943	NPC238412
Remote Similarity	0.6943	NPC268841
Remote Similarity	0.6943	NPC307357
Remote Similarity	0.6943	NPC46098
Remote Similarity	0.6943	NPC476259
Remote Similarity	0.6933	NPC162104
Remote Similarity	0.6933	NPC300443
Remote Similarity	0.6928	NPC324850
Remote Similarity	0.6923	NPC276949
Remote Similarity	0.6923	NPC68865
Remote Similarity	0.6923	NPC35850
Remote Similarity	0.6909	NPC473580
Remote Similarity	0.6901	NPC129486
Remote Similarity	0.6899	NPC168113
Remote Similarity	0.6894	NPC16188
Remote Similarity	0.6894	NPC145113
Remote Similarity	0.6886	NPC1390
Remote Similarity	0.6886	NPC62104
Remote Similarity	0.6857	NPC14849
Remote Similarity	0.6855	NPC176226
Remote Similarity	0.6845	NPC469243
Remote Similarity	0.6842	NPC319766
Remote Similarity	0.6826	NPC84317
Remote Similarity	0.6824	NPC63931
Remote Similarity	0.6815	NPC127741
Remote Similarity	0.681	NPC283783
Remote Similarity	0.6786	NPC327481
Remote Similarity	0.6782	NPC475532
Remote Similarity	0.6763	NPC274198
Remote Similarity	0.6763	NPC198254
Remote Similarity	0.6746	NPC471527
Remote Similarity	0.6746	NPC475544
Remote Similarity	0.6743	NPC328611
Remote Similarity	0.6743	NPC165285
Remote Similarity	0.6728	NPC314114
Remote Similarity	0.6725	NPC210377
Remote Similarity	0.6725	NPC113056
Remote Similarity	0.6725	NPC138293
Remote Similarity	0.6725	NPC5719
Remote Similarity	0.6725	NPC22883
Remote Similarity	0.6725	NPC217804
Remote Similarity	0.6725	NPC223207
Remote Similarity	0.6723	NPC147298
Remote Similarity	0.6723	NPC182057
Remote Similarity	0.6723	NPC131450
Remote Similarity	0.6714	NPC67043
Remote Similarity	0.6713	NPC319579
Remote Similarity	0.671	NPC126458
Remote Similarity	0.6709	NPC43755
Remote Similarity	0.6707	NPC13470
Remote Similarity	0.6687	NPC202198
Remote Similarity	0.6687	NPC56685
Remote Similarity	0.6687	NPC469427
Remote Similarity	0.6687	NPC469426
Remote Similarity	0.6686	NPC290755
Remote Similarity	0.6686	NPC304074
Remote Similarity	0.6686	NPC471771
Remote Similarity	0.6686	NPC15068
Remote Similarity	0.6686	NPC61004
Remote Similarity	0.6667	NPC130898
Remote Similarity	0.6667	NPC329011
Remote Similarity	0.6667	NPC474973
Remote Similarity	0.6667	NPC474804
Remote Similarity	0.6667	NPC276506
Remote Similarity	0.6648	NPC248862
Remote Similarity	0.6648	NPC477462
Remote Similarity	0.6647	NPC63040
Remote Similarity	0.6647	NPC328649
Remote Similarity	0.6646	NPC105717
Remote Similarity	0.6646	NPC316202
Remote Similarity	0.6646	NPC478039
Remote Similarity	0.6627	NPC233702
Remote Similarity	0.6622	NPC169328
Remote Similarity	0.661	NPC196243
Remote Similarity	0.6609	NPC280022
Remote Similarity	0.6608	NPC241794
Remote Similarity	0.6608	NPC68650
Remote Similarity	0.6599	NPC197470
Remote Similarity	0.6596	NPC143516
Remote Similarity	0.6592	NPC472999
Remote Similarity	0.6588	NPC24617
Remote Similarity	0.6587	NPC262166
Remote Similarity	0.6587	NPC5194
Remote Similarity	0.6587	NPC261934
Remote Similarity	0.6584	NPC476989
Remote Similarity	0.6582	NPC162417
Remote Similarity	0.6582	NPC316104
Remote Similarity	0.6579	NPC35996
Remote Similarity	0.6577	NPC314992
Remote Similarity	0.6577	NPC310467
Remote Similarity	0.6571	NPC164859
Remote Similarity	0.6571	NPC202613
Remote Similarity	0.6571	NPC475204
Remote Similarity	0.6571	NPC475123
Remote Similarity	0.6564	NPC471680
Remote Similarity	0.6562	NPC313694
Remote Similarity	0.6562	NPC242159
Remote Similarity	0.6561	NPC246079
Remote Similarity	0.6554	NPC17698
Remote Similarity	0.655	NPC114806
Remote Similarity	0.6538	NPC299806
Remote Similarity	0.6534	NPC89831
Remote Similarity	0.6529	NPC326349

Drug Structure

NPD6631 OpenBabel08211710072D 43 44 0 0 1 0 0 0 0 0999 V2000 -2.2804 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -4.3193 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -3.3412 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 3 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 -0.5862 -3.0322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1569 -3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -1.3849 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 -0.0510 -4.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -5.6305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -4.8874 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -4.9885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -2.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1080 -3.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -1.6939 0.0000 O 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 7.7942 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 -1.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 33 1 0 0 0 0 18 34 2 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 25 1 0 0 0 0 20 32 1 0 0 0 0 21 26 1 0 0 0 0 21 36 2 0 0 0 0 22 30 1 0 0 0 0 22 37 2 0 0 0 0 23 32 1 0 0 0 0 23 38 2 0 0 0 0 24 31 2 3 0 0 0 24 39 1 0 0 0 0 25 33 1 0 0 0 0 25 40 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 41 1 0 0 0 0 32 42 1 0 0 0 0 39 43 1 0 0 0 0 M CHG 1 35 -1 M END $$$$

External Identifiers

TTD	DNC000650
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44251562
ChEBI
CAS Number

Drug Properties

Molecular Weight	569.22
ALogP	-2.161
MLogP	2.78
XLogP	1.734
HDA	11
HBD	3
Rotatable Bonds	24
TPSA	168.3
RO5 Violation	2