NPASS drugs

Drug Information

Drug ID:	NPD7267
Drug Name:
Molecular Formula:	C29H37F5N4O6
Canonical SMILES:	CC([C@@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=O)C(C(F)(F)F)(F)F)C(C)C)O)NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C
Standard InCHI:	InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1
Standard InCHIKey:	XQAMVCHQGHAELT-FKBYEOEOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7267

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	120
0.1-0.2	787
0.2-0.3	4066
0.3-0.4	13308
0.4-0.5	10078
0.5-0.6	2102
0.6-0.7	354
0.7-0.8	75
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	0.7597	NPC98424
Intermediate Similarity	0.7597	NPC470884
Intermediate Similarity	0.7597	NPC92784
Intermediate Similarity	0.7597	NPC178662
Intermediate Similarity	0.7597	NPC476133
Intermediate Similarity	0.7586	NPC200964
Intermediate Similarity	0.7516	NPC52748
Intermediate Similarity	0.7468	NPC209509
Intermediate Similarity	0.7438	NPC471821
Intermediate Similarity	0.7438	NPC471820
Intermediate Similarity	0.7432	NPC6975
Intermediate Similarity	0.7431	NPC239357
Intermediate Similarity	0.7421	NPC262077
Intermediate Similarity	0.7403	NPC248283
Intermediate Similarity	0.7358	NPC5620
Intermediate Similarity	0.7342	NPC161069
Intermediate Similarity	0.7325	NPC239762
Intermediate Similarity	0.7325	NPC163392
Intermediate Similarity	0.7317	NPC473002
Intermediate Similarity	0.7308	NPC471264
Intermediate Similarity	0.7308	NPC471265
Intermediate Similarity	0.7305	NPC469901
Intermediate Similarity	0.7297	NPC71684
Intermediate Similarity	0.7297	NPC202521
Intermediate Similarity	0.7296	NPC476978
Intermediate Similarity	0.729	NPC141050
Intermediate Similarity	0.7284	NPC2501
Intermediate Similarity	0.7278	NPC269398
Intermediate Similarity	0.7278	NPC263493
Intermediate Similarity	0.7273	NPC469903
Intermediate Similarity	0.7256	NPC473341
Intermediate Similarity	0.7256	NPC122590
Intermediate Similarity	0.7255	NPC200589
Intermediate Similarity	0.725	NPC315266
Intermediate Similarity	0.7248	NPC252878
Intermediate Similarity	0.723	NPC476990
Intermediate Similarity	0.723	NPC27833
Intermediate Similarity	0.7208	NPC130309
Intermediate Similarity	0.7208	NPC255447
Intermediate Similarity	0.72	NPC46427
Intermediate Similarity	0.72	NPC474082
Intermediate Similarity	0.72	NPC175726
Intermediate Similarity	0.7192	NPC14672
Intermediate Similarity	0.7192	NPC285926
Intermediate Similarity	0.7192	NPC315276
Intermediate Similarity	0.719	NPC473322
Intermediate Similarity	0.7178	NPC129666
Intermediate Similarity	0.716	NPC138775
Intermediate Similarity	0.7152	NPC22746
Intermediate Similarity	0.7143	NPC477217
Intermediate Similarity	0.7143	NPC469898
Intermediate Similarity	0.7143	NPC62104
Intermediate Similarity	0.7143	NPC201244
Intermediate Similarity	0.7143	NPC1390
Intermediate Similarity	0.7134	NPC475168
Intermediate Similarity	0.7134	NPC7817
Intermediate Similarity	0.7117	NPC240848
Intermediate Similarity	0.7105	NPC101719
Intermediate Similarity	0.7101	NPC473003
Intermediate Similarity	0.7101	NPC469902
Intermediate Similarity	0.7083	NPC297145
Intermediate Similarity	0.7083	NPC197743
Intermediate Similarity	0.7078	NPC111428
Intermediate Similarity	0.7073	NPC283783
Intermediate Similarity	0.7055	NPC135121
Intermediate Similarity	0.7052	NPC66490
Intermediate Similarity	0.7044	NPC132636
Intermediate Similarity	0.7039	NPC222466
Intermediate Similarity	0.7037	NPC316008
Intermediate Similarity	0.7037	NPC313867
Intermediate Similarity	0.7027	NPC470545
Intermediate Similarity	0.7019	NPC77905
Intermediate Similarity	0.7006	NPC287401
Intermediate Similarity	0.7006	NPC470902
Intermediate Similarity	0.7	NPC471527
Remote Similarity	0.6994	NPC314358
Remote Similarity	0.698	NPC470546
Remote Similarity	0.6977	NPC22883
Remote Similarity	0.6977	NPC210377
Remote Similarity	0.6977	NPC113056
Remote Similarity	0.6977	NPC138293
Remote Similarity	0.6977	NPC217804
Remote Similarity	0.6977	NPC5719
Remote Similarity	0.6975	NPC315283
Remote Similarity	0.6975	NPC314388
Remote Similarity	0.6959	NPC470544
Remote Similarity	0.6951	NPC329761
Remote Similarity	0.6951	NPC311658
Remote Similarity	0.6951	NPC225648
Remote Similarity	0.6936	NPC15068
Remote Similarity	0.6914	NPC139326
Remote Similarity	0.6897	NPC63040
Remote Similarity	0.6894	NPC46098
Remote Similarity	0.6894	NPC268841
Remote Similarity	0.6894	NPC307357
Remote Similarity	0.6886	NPC162104
Remote Similarity	0.6879	NPC189116
Remote Similarity	0.6875	NPC127741
Remote Similarity	0.6875	NPC68865
Remote Similarity	0.686	NPC73655
Remote Similarity	0.6857	NPC473000
Remote Similarity	0.6857	NPC469904
Remote Similarity	0.6854	NPC469900
Remote Similarity	0.6848	NPC145113
Remote Similarity	0.6832	NPC122553
Remote Similarity	0.6824	NPC33742
Remote Similarity	0.6818	NPC475123
Remote Similarity	0.6818	NPC475204
Remote Similarity	0.6815	NPC300315
Remote Similarity	0.681	NPC197682
Remote Similarity	0.6802	NPC154478
Remote Similarity	0.6795	NPC319766
Remote Similarity	0.6748	NPC168113
Remote Similarity	0.6747	NPC16188
Remote Similarity	0.6742	NPC137627
Remote Similarity	0.674	NPC472999
Remote Similarity	0.6728	NPC89489
Remote Similarity	0.6724	NPC471053
Remote Similarity	0.6724	NPC471051
Remote Similarity	0.6724	NPC471052
Remote Similarity	0.6723	NPC46009
Remote Similarity	0.6707	NPC176226
Remote Similarity	0.6707	NPC105717
Remote Similarity	0.6704	NPC477462
Remote Similarity	0.6687	NPC314114
Remote Similarity	0.6686	NPC324850
Remote Similarity	0.6686	NPC300443
Remote Similarity	0.6686	NPC84317
Remote Similarity	0.6685	NPC475094
Remote Similarity	0.6667	NPC280022
Remote Similarity	0.6667	NPC129486
Remote Similarity	0.6648	NPC475532
Remote Similarity	0.6648	NPC306804
Remote Similarity	0.6646	NPC469427
Remote Similarity	0.6646	NPC469426
Remote Similarity	0.6644	NPC35850
Remote Similarity	0.6644	NPC276949
Remote Similarity	0.663	NPC473001
Remote Similarity	0.6629	NPC472118
Remote Similarity	0.6627	NPC471680
Remote Similarity	0.6627	NPC322878
Remote Similarity	0.6624	NPC477937
Remote Similarity	0.6611	NPC165285
Remote Similarity	0.6606	NPC468984
Remote Similarity	0.6605	NPC314835
Remote Similarity	0.6591	NPC63931
Remote Similarity	0.6585	NPC476259
Remote Similarity	0.6579	NPC169328
Remote Similarity	0.6577	NPC474584
Remote Similarity	0.6571	NPC73644
Remote Similarity	0.6564	NPC43755
Remote Similarity	0.6562	NPC126458
Remote Similarity	0.655	NPC286551
Remote Similarity	0.655	NPC202198
Remote Similarity	0.655	NPC262166
Remote Similarity	0.6541	NPC469666
Remote Similarity	0.6536	NPC310467
Remote Similarity	0.6522	NPC44805
Remote Similarity	0.6522	NPC246079
Remote Similarity	0.6522	NPC8761
Remote Similarity	0.6522	NPC473404
Remote Similarity	0.6519	NPC26108
Remote Similarity	0.6519	NPC17698
Remote Similarity	0.6517	NPC328649
Remote Similarity	0.6505	NPC299806
Remote Similarity	0.6503	NPC194671
Remote Similarity	0.6503	NPC269750
Remote Similarity	0.65	NPC89831
Remote Similarity	0.6491	NPC233702
Remote Similarity	0.6477	NPC68650
Remote Similarity	0.6477	NPC241794
Remote Similarity	0.6474	NPC476268
Remote Similarity	0.6464	NPC273755
Remote Similarity	0.646	NPC157311
Remote Similarity	0.6455	NPC61332
Remote Similarity	0.6455	NPC240130
Remote Similarity	0.6453	NPC56685
Remote Similarity	0.6448	NPC14849
Remote Similarity	0.6446	NPC476989
Remote Similarity	0.6442	NPC474473
Remote Similarity	0.6441	NPC472121
Remote Similarity	0.6436	NPC94862
Remote Similarity	0.6433	NPC473491
Remote Similarity	0.6433	NPC324081
Remote Similarity	0.6429	NPC471165
Remote Similarity	0.6429	NPC155506
Remote Similarity	0.6429	NPC159767
Remote Similarity	0.6429	NPC279871
Remote Similarity	0.6425	NPC294516
Remote Similarity	0.6425	NPC107938
Remote Similarity	0.6424	NPC313694
Remote Similarity	0.6424	NPC242159
Remote Similarity	0.642	NPC469243
Remote Similarity	0.6416	NPC39431
Remote Similarity	0.6415	NPC322433
Remote Similarity	0.6413	NPC97526
Remote Similarity	0.6413	NPC182057
Remote Similarity	0.6413	NPC119652
Remote Similarity	0.6413	NPC131450
Remote Similarity	0.6413	NPC147298

Drug Structure

NPD7267 OpenBabel08211711362D 46 48 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 0.0000 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 6.0622 -0.5000 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 -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 7.7942 -3.5000 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 7.7942 -4.5000 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 4.3301 -0.5000 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 -0.9135 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5862 -3.0322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 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 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 6.9282 -2.0000 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 1.1080 -3.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -4.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 -2.6491 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -2.4412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 -4.2693 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 -3.3183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 -5.0396 0.0000 F 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 6.9282 -3.0000 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 -0.0510 -4.6794 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 7.7942 -1.5000 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 6.9282 -5.0000 0.0000 O 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 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 18 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 44 1 0 0 0 0 15 44 1 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 6 0 0 0 20 38 1 0 0 0 0 21 16 1 6 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 17 1 6 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 28 1 0 0 0 0 23 39 2 0 0 0 0 24 36 1 0 0 0 0 24 40 2 0 0 0 0 25 35 2 3 0 0 0 25 41 1 0 0 0 0 26 37 1 0 0 0 0 26 42 2 0 0 0 0 27 38 1 0 0 0 0 27 43 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 36 45 1 0 0 0 0 41 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002639
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5289347
ChEBI
CAS Number

Drug Properties

Molecular Weight	632.26
ALogP	-0.6577
MLogP	3
XLogP	3.456
HDA	10
HBD	2
Rotatable Bonds	24
TPSA	128.61
RO5 Violation	1