NPASS drugs

Drug Information

Drug ID:	NPD6517
Drug Name:	Tezacaftor
Molecular Formula:	C26H27F3N2O6
Canonical SMILES:	OC[C@@H](Cn1c2cc(F)c(cc2cc1C(CO)(C)C)NC(=O)C1(CC1)c1ccc2c(c1)OC(O2)(F)F)O
Standard InCHI:	InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1
Standard InCHIKey:	MJUVRTYWUMPBTR-MRXNPFEDSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6517

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	305
0.1-0.2	1521
0.2-0.3	7308
0.3-0.4	5993
0.4-0.5	10831
0.5-0.6	3435
0.6-0.7	1355
0.7-0.8	142
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	0.7652	NPC303658
Intermediate Similarity	0.7647	NPC253675
Intermediate Similarity	0.7593	NPC475816
Intermediate Similarity	0.7583	NPC184680
Intermediate Similarity	0.7581	NPC303374
Intermediate Similarity	0.7563	NPC474192
Intermediate Similarity	0.7563	NPC475720
Intermediate Similarity	0.7555	NPC266931
Intermediate Similarity	0.7552	NPC470784
Intermediate Similarity	0.7552	NPC470785
Intermediate Similarity	0.7511	NPC194740
Intermediate Similarity	0.7458	NPC473105
Intermediate Similarity	0.7418	NPC475844
Intermediate Similarity	0.7407	NPC82472
Intermediate Similarity	0.7407	NPC474183
Intermediate Similarity	0.7403	NPC469592
Intermediate Similarity	0.7403	NPC471080
Intermediate Similarity	0.738	NPC469589
Intermediate Similarity	0.7366	NPC473183
Intermediate Similarity	0.7355	NPC473184
Intermediate Similarity	0.735	NPC469594
Intermediate Similarity	0.7345	NPC135887
Intermediate Similarity	0.7345	NPC199277
Intermediate Similarity	0.7339	NPC204385
Intermediate Similarity	0.7308	NPC305984
Intermediate Similarity	0.7292	NPC311906
Intermediate Similarity	0.728	NPC319232
Intermediate Similarity	0.728	NPC24370
Intermediate Similarity	0.7277	NPC96321
Intermediate Similarity	0.7277	NPC473041
Intermediate Similarity	0.7262	NPC329982
Intermediate Similarity	0.7254	NPC272549
Intermediate Similarity	0.7251	NPC181081
Intermediate Similarity	0.725	NPC261251
Intermediate Similarity	0.7243	NPC323752
Intermediate Similarity	0.7235	NPC206201
Intermediate Similarity	0.722	NPC100547
Intermediate Similarity	0.7217	NPC313189
Intermediate Similarity	0.7217	NPC135549
Intermediate Similarity	0.7215	NPC472099
Intermediate Similarity	0.7215	NPC132642
Intermediate Similarity	0.721	NPC96405
Intermediate Similarity	0.721	NPC296482
Intermediate Similarity	0.721	NPC171409
Intermediate Similarity	0.721	NPC202768
Intermediate Similarity	0.721	NPC472098
Intermediate Similarity	0.721	NPC53069
Intermediate Similarity	0.721	NPC316981
Intermediate Similarity	0.7208	NPC214142
Intermediate Similarity	0.719	NPC223409
Intermediate Similarity	0.719	NPC322135
Intermediate Similarity	0.719	NPC95240
Intermediate Similarity	0.7181	NPC477019
Intermediate Similarity	0.7181	NPC234197
Intermediate Similarity	0.7179	NPC149471
Intermediate Similarity	0.7179	NPC271215
Intermediate Similarity	0.7178	NPC118559
Intermediate Similarity	0.7178	NPC304307
Intermediate Similarity	0.7178	NPC34580
Intermediate Similarity	0.7178	NPC124920
Intermediate Similarity	0.7173	NPC46451
Intermediate Similarity	0.7172	NPC323198
Intermediate Similarity	0.7172	NPC473182
Intermediate Similarity	0.7167	NPC21638
Intermediate Similarity	0.7166	NPC41501
Intermediate Similarity	0.7162	NPC475774
Intermediate Similarity	0.716	NPC474688
Intermediate Similarity	0.716	NPC14288
Intermediate Similarity	0.7155	NPC280272
Intermediate Similarity	0.7154	NPC189079
Intermediate Similarity	0.7149	NPC274640
Intermediate Similarity	0.7143	NPC39370
Intermediate Similarity	0.7131	NPC54803
Intermediate Similarity	0.7131	NPC321592
Intermediate Similarity	0.7131	NPC100079
Intermediate Similarity	0.7131	NPC204446
Intermediate Similarity	0.7131	NPC23614
Intermediate Similarity	0.7131	NPC473186
Intermediate Similarity	0.7124	NPC471304
Intermediate Similarity	0.7121	NPC89549
Intermediate Similarity	0.7115	NPC133609
Intermediate Similarity	0.7107	NPC473185
Intermediate Similarity	0.7106	NPC236668
Intermediate Similarity	0.7104	NPC132385
Intermediate Similarity	0.7102	NPC22481
Intermediate Similarity	0.7102	NPC284888
Intermediate Similarity	0.7102	NPC172222
Intermediate Similarity	0.7098	NPC478080
Intermediate Similarity	0.7094	NPC87413
Intermediate Similarity	0.7083	NPC118121
Intermediate Similarity	0.7083	NPC144452
Intermediate Similarity	0.7083	NPC312872
Intermediate Similarity	0.7076	NPC146976
Intermediate Similarity	0.7071	NPC225279
Intermediate Similarity	0.7068	NPC99891
Intermediate Similarity	0.7068	NPC210296
Intermediate Similarity	0.7064	NPC112206
Intermediate Similarity	0.7064	NPC202605
Intermediate Similarity	0.7064	NPC264176
Intermediate Similarity	0.7064	NPC251160
Intermediate Similarity	0.7064	NPC94157
Intermediate Similarity	0.7059	NPC314882
Intermediate Similarity	0.7056	NPC210256
Intermediate Similarity	0.7056	NPC131486
Intermediate Similarity	0.7054	NPC191489
Intermediate Similarity	0.7052	NPC260909
Intermediate Similarity	0.7051	NPC188420
Intermediate Similarity	0.7049	NPC278525
Intermediate Similarity	0.7046	NPC330009
Intermediate Similarity	0.7046	NPC469928
Intermediate Similarity	0.7046	NPC74969
Intermediate Similarity	0.7045	NPC108342
Intermediate Similarity	0.7042	NPC60621
Intermediate Similarity	0.704	NPC473540
Intermediate Similarity	0.7039	NPC475910
Intermediate Similarity	0.7036	NPC270515
Intermediate Similarity	0.7033	NPC220852
Intermediate Similarity	0.703	NPC237901
Intermediate Similarity	0.703	NPC195788
Intermediate Similarity	0.7026	NPC472111
Intermediate Similarity	0.7026	NPC472287
Intermediate Similarity	0.7026	NPC472286
Intermediate Similarity	0.7025	NPC315499
Intermediate Similarity	0.7025	NPC179287
Intermediate Similarity	0.702	NPC474701
Intermediate Similarity	0.7018	NPC127085
Intermediate Similarity	0.7018	NPC102008
Intermediate Similarity	0.7016	NPC28945
Intermediate Similarity	0.7016	NPC189903
Intermediate Similarity	0.7016	NPC478006
Intermediate Similarity	0.7016	NPC182907
Intermediate Similarity	0.7011	NPC315634
Intermediate Similarity	0.7011	NPC100734
Intermediate Similarity	0.7011	NPC88923
Intermediate Similarity	0.7008	NPC471762
Intermediate Similarity	0.7008	NPC66777
Intermediate Similarity	0.7004	NPC245055
Intermediate Similarity	0.7004	NPC235076
Intermediate Similarity	0.7004	NPC251090
Intermediate Similarity	0.7004	NPC33064
Intermediate Similarity	0.7	NPC150239
Intermediate Similarity	0.7	NPC54066
Remote Similarity	0.6996	NPC193777
Remote Similarity	0.6996	NPC17437
Remote Similarity	0.6996	NPC249583
Remote Similarity	0.6996	NPC4687
Remote Similarity	0.6991	NPC307963
Remote Similarity	0.6988	NPC166722
Remote Similarity	0.6987	NPC128823
Remote Similarity	0.6987	NPC476578
Remote Similarity	0.6987	NPC476582
Remote Similarity	0.6987	NPC184408
Remote Similarity	0.6987	NPC4071
Remote Similarity	0.6985	NPC315467
Remote Similarity	0.6984	NPC284141
Remote Similarity	0.6983	NPC476581
Remote Similarity	0.6983	NPC51388
Remote Similarity	0.6983	NPC16452
Remote Similarity	0.6983	NPC36229
Remote Similarity	0.698	NPC326363
Remote Similarity	0.698	NPC473188
Remote Similarity	0.698	NPC67401
Remote Similarity	0.6975	NPC148183
Remote Similarity	0.6975	NPC152768
Remote Similarity	0.6974	NPC243834
Remote Similarity	0.6974	NPC70956
Remote Similarity	0.697	NPC295898
Remote Similarity	0.6967	NPC157931
Remote Similarity	0.6962	NPC478074
Remote Similarity	0.6958	NPC478009
Remote Similarity	0.6958	NPC208084
Remote Similarity	0.6953	NPC45190
Remote Similarity	0.6953	NPC300156
Remote Similarity	0.695	NPC472436
Remote Similarity	0.695	NPC284685
Remote Similarity	0.6948	NPC15801
Remote Similarity	0.6948	NPC285343
Remote Similarity	0.6947	NPC195268
Remote Similarity	0.6947	NPC133140
Remote Similarity	0.694	NPC223427
Remote Similarity	0.6937	NPC84478
Remote Similarity	0.6935	NPC208898
Remote Similarity	0.6929	NPC128115
Remote Similarity	0.6929	NPC174760
Remote Similarity	0.6923	NPC321428
Remote Similarity	0.6923	NPC88008
Remote Similarity	0.6923	NPC474595
Remote Similarity	0.6917	NPC81939
Remote Similarity	0.6917	NPC208522
Remote Similarity	0.6917	NPC472434
Remote Similarity	0.6917	NPC247803
Remote Similarity	0.6914	NPC45048
Remote Similarity	0.6914	NPC183537
Remote Similarity	0.6914	NPC77878
Remote Similarity	0.6908	NPC295228
Remote Similarity	0.6908	NPC473187
Remote Similarity	0.6907	NPC199667
Remote Similarity	0.6904	NPC288349
Remote Similarity	0.6903	NPC92111
Remote Similarity	0.6899	NPC472435

Drug Structure

NPD6517 OpenBabel08211710072D 41 45 0 0 1 0 0 0 0 0999 V2000 -5.9927 -3.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 -4.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 -1.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 -4.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 -5.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -4.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -1.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6346 -2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -3.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 -2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 -0.6514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9674 -2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -3.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 -0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -3.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -3.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 -3.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 -4.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -2.1220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 1.3828 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 1.8719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -4.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 -2.3088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 -0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 -1.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 0.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -2.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -5.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 0.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6346 -0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 1.0059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 22 2 0 0 0 0 9 15 2 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 19 2 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 24 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 16 11 1 1 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 23 35 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 30 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009120
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46199646
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.18
ALogP	0.8624
MLogP	3.11
XLogP	2.723
HDA	6
HBD	4
Rotatable Bonds	17
TPSA	113.18
RO5 Violation	0