NPASS drugs

Drug Information

Drug ID:	NPD2405
Drug Name:	Verubecestat
Molecular Formula:	C17H17F2N5O3S
Canonical SMILES:	Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)N(S(=O)(=O)C1)C)F
Standard InCHI:	InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
Standard InCHIKey:	YHYKUSGACIYRML-KRWDZBQOSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2405

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	445
0.1-0.2	5182
0.2-0.3	13941
0.3-0.4	7601
0.4-0.5	1557
0.5-0.6	1496
0.6-0.7	645
0.7-0.8	23
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	0.7323	NPC103119
Intermediate Similarity	0.732	NPC16659
Intermediate Similarity	0.7306	NPC240088
Intermediate Similarity	0.7306	NPC473380
Intermediate Similarity	0.7268	NPC265710
Intermediate Similarity	0.7236	NPC255909
Intermediate Similarity	0.7222	NPC17273
Intermediate Similarity	0.7222	NPC141612
Intermediate Similarity	0.7222	NPC135601
Intermediate Similarity	0.7214	NPC216550
Intermediate Similarity	0.7198	NPC317701
Intermediate Similarity	0.7136	NPC476527
Intermediate Similarity	0.7128	NPC157583
Intermediate Similarity	0.7122	NPC34837
Intermediate Similarity	0.7121	NPC477003
Intermediate Similarity	0.7107	NPC191415
Intermediate Similarity	0.7085	NPC133003
Intermediate Similarity	0.7083	NPC70949
Intermediate Similarity	0.7078	NPC476817
Intermediate Similarity	0.7062	NPC116555
Intermediate Similarity	0.7041	NPC237188
Intermediate Similarity	0.7037	NPC80681
Intermediate Similarity	0.7005	NPC251391
Remote Similarity	0.6991	NPC470731
Remote Similarity	0.6985	NPC102755
Remote Similarity	0.6984	NPC469897
Remote Similarity	0.6974	NPC161861
Remote Similarity	0.697	NPC73994
Remote Similarity	0.6957	NPC467188
Remote Similarity	0.6952	NPC472260
Remote Similarity	0.6952	NPC70406
Remote Similarity	0.695	NPC467063
Remote Similarity	0.695	NPC21429
Remote Similarity	0.6946	NPC324091
Remote Similarity	0.6927	NPC326422
Remote Similarity	0.6927	NPC478182
Remote Similarity	0.6912	NPC476460
Remote Similarity	0.6912	NPC147983
Remote Similarity	0.6912	NPC177996
Remote Similarity	0.6908	NPC167710
Remote Similarity	0.6892	NPC19170
Remote Similarity	0.6887	NPC472064
Remote Similarity	0.6882	NPC105811
Remote Similarity	0.6878	NPC312942
Remote Similarity	0.6878	NPC327095
Remote Similarity	0.6875	NPC470203
Remote Similarity	0.6875	NPC478185
Remote Similarity	0.6872	NPC91895
Remote Similarity	0.6869	NPC284775
Remote Similarity	0.6862	NPC470233
Remote Similarity	0.6856	NPC56233
Remote Similarity	0.6852	NPC6865
Remote Similarity	0.6852	NPC471193
Remote Similarity	0.6852	NPC153980
Remote Similarity	0.6852	NPC471194
Remote Similarity	0.6847	NPC40455
Remote Similarity	0.6845	NPC123906
Remote Similarity	0.6845	NPC188821
Remote Similarity	0.6845	NPC474180
Remote Similarity	0.684	NPC88115
Remote Similarity	0.6835	NPC470732
Remote Similarity	0.6834	NPC11126
Remote Similarity	0.6827	NPC475286
Remote Similarity	0.6827	NPC174281
Remote Similarity	0.6825	NPC472063
Remote Similarity	0.6825	NPC472062
Remote Similarity	0.6825	NPC472069
Remote Similarity	0.6823	NPC470204
Remote Similarity	0.6816	NPC470205
Remote Similarity	0.6812	NPC294693
Remote Similarity	0.6809	NPC313889
Remote Similarity	0.6809	NPC473878
Remote Similarity	0.6806	NPC72956
Remote Similarity	0.68	NPC477042
Remote Similarity	0.68	NPC40530
Remote Similarity	0.68	NPC314281
Remote Similarity	0.68	NPC297862
Remote Similarity	0.6798	NPC94752
Remote Similarity	0.6794	NPC474389
Remote Similarity	0.6789	NPC209362
Remote Similarity	0.6784	NPC83774
Remote Similarity	0.6782	NPC228835
Remote Similarity	0.6779	NPC476526
Remote Similarity	0.6779	NPC329765
Remote Similarity	0.6779	NPC48117
Remote Similarity	0.6779	NPC128244
Remote Similarity	0.6777	NPC469308
Remote Similarity	0.6771	NPC293487
Remote Similarity	0.6769	NPC114637
Remote Similarity	0.6768	NPC293216
Remote Similarity	0.6768	NPC469529
Remote Similarity	0.6762	NPC284338
Remote Similarity	0.6762	NPC136957
Remote Similarity	0.6762	NPC19696
Remote Similarity	0.6761	NPC473376
Remote Similarity	0.6753	NPC265100
Remote Similarity	0.6753	NPC478184
Remote Similarity	0.6751	NPC54214
Remote Similarity	0.6749	NPC308931
Remote Similarity	0.6749	NPC99939
Remote Similarity	0.6746	NPC106824
Remote Similarity	0.6745	NPC106757
Remote Similarity	0.6734	NPC151635
Remote Similarity	0.6729	NPC472065
Remote Similarity	0.6727	NPC267811
Remote Similarity	0.6718	NPC233380
Remote Similarity	0.6716	NPC61011
Remote Similarity	0.6715	NPC272458
Remote Similarity	0.6711	NPC165743
Remote Similarity	0.6684	NPC478183
Remote Similarity	0.6684	NPC474492
Remote Similarity	0.6683	NPC304203
Remote Similarity	0.6682	NPC477004
Remote Similarity	0.6682	NPC471192
Remote Similarity	0.6682	NPC237414
Remote Similarity	0.6667	NPC271797
Remote Similarity	0.6667	NPC21174
Remote Similarity	0.6652	NPC253987
Remote Similarity	0.6649	NPC100104
Remote Similarity	0.6649	NPC470680
Remote Similarity	0.6649	NPC200214
Remote Similarity	0.6649	NPC122141
Remote Similarity	0.6636	NPC472070
Remote Similarity	0.6634	NPC118084
Remote Similarity	0.6634	NPC88110
Remote Similarity	0.6633	NPC42372
Remote Similarity	0.6632	NPC213914
Remote Similarity	0.6623	NPC470730
Remote Similarity	0.6623	NPC477175
Remote Similarity	0.6621	NPC75726
Remote Similarity	0.6621	NPC110602
Remote Similarity	0.6621	NPC31385
Remote Similarity	0.6619	NPC102592
Remote Similarity	0.6619	NPC79356
Remote Similarity	0.6618	NPC46895
Remote Similarity	0.6616	NPC32534
Remote Similarity	0.6615	NPC194881
Remote Similarity	0.6615	NPC229055
Remote Similarity	0.6615	NPC242116
Remote Similarity	0.6615	NPC225018
Remote Similarity	0.6614	NPC100726
Remote Similarity	0.6602	NPC17059
Remote Similarity	0.6601	NPC470677
Remote Similarity	0.6597	NPC217021
Remote Similarity	0.6597	NPC470679
Remote Similarity	0.6596	NPC470440
Remote Similarity	0.6596	NPC204141
Remote Similarity	0.6594	NPC475969
Remote Similarity	0.6594	NPC475859
Remote Similarity	0.659	NPC476525
Remote Similarity	0.658	NPC74357
Remote Similarity	0.6575	NPC101165
Remote Similarity	0.6573	NPC121327
Remote Similarity	0.6562	NPC281094
Remote Similarity	0.6561	NPC143872
Remote Similarity	0.6555	NPC47190
Remote Similarity	0.6545	NPC471655
Remote Similarity	0.6538	NPC268966
Remote Similarity	0.6528	NPC476219
Remote Similarity	0.6526	NPC81535
Remote Similarity	0.6524	NPC476414
Remote Similarity	0.6522	NPC477415
Remote Similarity	0.6522	NPC474259
Remote Similarity	0.6522	NPC23476
Remote Similarity	0.6519	NPC282398
Remote Similarity	0.6516	NPC54744
Remote Similarity	0.6515	NPC41717
Remote Similarity	0.6514	NPC476524
Remote Similarity	0.6512	NPC469716
Remote Similarity	0.6512	NPC328318
Remote Similarity	0.6512	NPC143977
Remote Similarity	0.6512	NPC328596
Remote Similarity	0.6507	NPC473763
Remote Similarity	0.6507	NPC117244
Remote Similarity	0.6502	NPC12649
Remote Similarity	0.6502	NPC248462
Remote Similarity	0.65	NPC262338
Remote Similarity	0.65	NPC313823
Remote Similarity	0.65	NPC320968
Remote Similarity	0.649	NPC213629
Remote Similarity	0.6486	NPC314102
Remote Similarity	0.6486	NPC65408
Remote Similarity	0.6486	NPC251722
Remote Similarity	0.6478	NPC477176
Remote Similarity	0.6478	NPC470729
Remote Similarity	0.6476	NPC476413
Remote Similarity	0.6476	NPC64216
Remote Similarity	0.6471	NPC473218
Remote Similarity	0.6471	NPC470702
Remote Similarity	0.6471	NPC24864
Remote Similarity	0.6468	NPC252572
Remote Similarity	0.6466	NPC63279
Remote Similarity	0.6458	NPC40070
Remote Similarity	0.6456	NPC108011
Remote Similarity	0.6453	NPC145885
Remote Similarity	0.6453	NPC14113
Remote Similarity	0.6453	NPC84827
Remote Similarity	0.6452	NPC327592
Remote Similarity	0.645	NPC474877
Remote Similarity	0.645	NPC471943

Drug Structure

NPD2405 OpenBabel08211702172D 31 33 0 0 1 0 0 0 0 0999 V2000 1.7934 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 -1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 -1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 -2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 -1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5506 -3.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5506 -2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -0.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 -3.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -3.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 0.2194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3912 -1.7217 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 0.7047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -2.2960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 -3.6629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -3.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -0.7429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -0.9623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -4.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 -0.1267 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 0.3801 -2.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 -3.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -1.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 25 2 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 1 1 6 0 0 0 17 23 1 0 0 0 0 20 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 28 1 0 0 0 0 26 28 2 0 0 0 0 27 28 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	409.10
ALogP	-0.3016
MLogP	2.12
XLogP	3.28
HDA	8
HBD	3
Rotatable Bonds	8
TPSA	123.63
RO5 Violation	0