NPASS drugs

Drug Information

Drug ID:	NPD5459
Drug Name:	Amuvatinib
Molecular Formula:	C23H21N5O3S
Canonical SMILES:	SC(=NCc1ccc2c(c1)OCO2)N1CCN(CC1)c1ncnc2c1oc1c2cccc1
Standard InCHI:	InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)
Standard InCHIKey:	FOFDIMHVKGYHRU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5459

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	574
0.1-0.2	3786
0.2-0.3	9058
0.3-0.4	5236
0.4-0.5	9767
0.5-0.6	2046
0.6-0.7	415
0.7-0.8	8
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	0.7328	NPC51854
Intermediate Similarity	0.729	NPC9729
Intermediate Similarity	0.7218	NPC303374
Intermediate Similarity	0.7109	NPC278525
Intermediate Similarity	0.7105	NPC56271
Intermediate Similarity	0.7093	NPC329631
Intermediate Similarity	0.7063	NPC53534
Intermediate Similarity	0.7027	NPC22481
Remote Similarity	0.6992	NPC161801
Remote Similarity	0.6988	NPC96405
Remote Similarity	0.6988	NPC171409
Remote Similarity	0.6973	NPC108342
Remote Similarity	0.6971	NPC152620
Remote Similarity	0.6947	NPC189903
Remote Similarity	0.6947	NPC182907
Remote Similarity	0.694	NPC472066
Remote Similarity	0.694	NPC472031
Remote Similarity	0.694	NPC472067
Remote Similarity	0.6935	NPC253675
Remote Similarity	0.692	NPC296482
Remote Similarity	0.692	NPC53069
Remote Similarity	0.692	NPC202768
Remote Similarity	0.6914	NPC322482
Remote Similarity	0.6912	NPC258048
Remote Similarity	0.6892	NPC236668
Remote Similarity	0.6886	NPC74619
Remote Similarity	0.688	NPC477795
Remote Similarity	0.688	NPC477806
Remote Similarity	0.688	NPC477796
Remote Similarity	0.688	NPC477805
Remote Similarity	0.6875	NPC216612
Remote Similarity	0.6868	NPC210296
Remote Similarity	0.6868	NPC148889
Remote Similarity	0.6866	NPC472068
Remote Similarity	0.6865	NPC146976
Remote Similarity	0.6856	NPC166722
Remote Similarity	0.684	NPC270515
Remote Similarity	0.682	NPC160666
Remote Similarity	0.6816	NPC208364
Remote Similarity	0.6813	NPC318068
Remote Similarity	0.6809	NPC210434
Remote Similarity	0.6806	NPC208898
Remote Similarity	0.6798	NPC50511
Remote Similarity	0.6792	NPC101350
Remote Similarity	0.6791	NPC124313
Remote Similarity	0.6788	NPC63109
Remote Similarity	0.6787	NPC135549
Remote Similarity	0.6786	NPC473639
Remote Similarity	0.6779	NPC207283
Remote Similarity	0.6779	NPC84164
Remote Similarity	0.6775	NPC215837
Remote Similarity	0.6758	NPC308906
Remote Similarity	0.6758	NPC46451
Remote Similarity	0.6755	NPC235685
Remote Similarity	0.6743	NPC471762
Remote Similarity	0.6729	NPC30540
Remote Similarity	0.6721	NPC31930
Remote Similarity	0.672	NPC313189
Remote Similarity	0.6719	NPC100079
Remote Similarity	0.6719	NPC23614
Remote Similarity	0.6718	NPC24019
Remote Similarity	0.6716	NPC173250
Remote Similarity	0.6705	NPC257851
Remote Similarity	0.6705	NPC157931
Remote Similarity	0.6703	NPC129897
Remote Similarity	0.6693	NPC48317
Remote Similarity	0.6692	NPC260434
Remote Similarity	0.6691	NPC120513
Remote Similarity	0.6691	NPC165964
Remote Similarity	0.6679	NPC119134
Remote Similarity	0.6667	NPC183537
Remote Similarity	0.6667	NPC235076
Remote Similarity	0.6667	NPC473188
Remote Similarity	0.6667	NPC132385
Remote Similarity	0.6667	NPC196718
Remote Similarity	0.6654	NPC467439
Remote Similarity	0.6642	NPC41501
Remote Similarity	0.6641	NPC17305
Remote Similarity	0.664	NPC36229
Remote Similarity	0.664	NPC16452
Remote Similarity	0.664	NPC476581
Remote Similarity	0.6632	NPC196449
Remote Similarity	0.6632	NPC314222
Remote Similarity	0.6616	NPC66777
Remote Similarity	0.6616	NPC246381
Remote Similarity	0.6615	NPC12100
Remote Similarity	0.6606	NPC77878
Remote Similarity	0.6604	NPC102593
Remote Similarity	0.659	NPC122436
Remote Similarity	0.6579	NPC141053
Remote Similarity	0.6578	NPC187145
Remote Similarity	0.6562	NPC271215
Remote Similarity	0.6562	NPC149471
Remote Similarity	0.656	NPC227824
Remote Similarity	0.6554	NPC90875
Remote Similarity	0.6554	NPC34770
Remote Similarity	0.6549	NPC101312
Remote Similarity	0.6546	NPC234197
Remote Similarity	0.6546	NPC477019
Remote Similarity	0.6545	NPC137353
Remote Similarity	0.6544	NPC472434
Remote Similarity	0.6541	NPC49547
Remote Similarity	0.6541	NPC233334
Remote Similarity	0.6538	NPC54066
Remote Similarity	0.6534	NPC478045
Remote Similarity	0.6533	NPC91868
Remote Similarity	0.6533	NPC63971
Remote Similarity	0.6531	NPC166712
Remote Similarity	0.6531	NPC72905
Remote Similarity	0.6531	NPC124300
Remote Similarity	0.6519	NPC168922
Remote Similarity	0.6515	NPC74575
Remote Similarity	0.6512	NPC328928
Remote Similarity	0.6511	NPC478083
Remote Similarity	0.651	NPC188420
Remote Similarity	0.651	NPC290689
Remote Similarity	0.6509	NPC203373
Remote Similarity	0.6509	NPC26543
Remote Similarity	0.6507	NPC291609
Remote Similarity	0.6504	NPC476999
Remote Similarity	0.6502	NPC471615
Remote Similarity	0.65	NPC250178
Remote Similarity	0.6496	NPC1608
Remote Similarity	0.6493	NPC39370
Remote Similarity	0.6489	NPC118121
Remote Similarity	0.6484	NPC146418
Remote Similarity	0.6481	NPC77101
Remote Similarity	0.6479	NPC473186
Remote Similarity	0.6475	NPC323969
Remote Similarity	0.6471	NPC171393
Remote Similarity	0.6471	NPC295452
Remote Similarity	0.6464	NPC314633
Remote Similarity	0.6464	NPC472436
Remote Similarity	0.6461	NPC204385
Remote Similarity	0.646	NPC58209
Remote Similarity	0.646	NPC310618
Remote Similarity	0.6459	NPC264176
Remote Similarity	0.6459	NPC202605
Remote Similarity	0.6459	NPC472098
Remote Similarity	0.6459	NPC112206
Remote Similarity	0.6459	NPC251160
Remote Similarity	0.6457	NPC315499
Remote Similarity	0.6448	NPC62995
Remote Similarity	0.6447	NPC142385
Remote Similarity	0.6447	NPC75179
Remote Similarity	0.6445	NPC470020
Remote Similarity	0.6444	NPC472061
Remote Similarity	0.644	NPC476578
Remote Similarity	0.644	NPC4071
Remote Similarity	0.644	NPC476582
Remote Similarity	0.6416	NPC472435
Remote Similarity	0.6415	NPC470018
Remote Similarity	0.6412	NPC472099
Remote Similarity	0.6408	NPC100734
Remote Similarity	0.6408	NPC315634
Remote Similarity	0.6408	NPC88923
Remote Similarity	0.6402	NPC94842
Remote Similarity	0.6398	NPC131885
Remote Similarity	0.6391	NPC478078
Remote Similarity	0.6387	NPC160100
Remote Similarity	0.6387	NPC15406
Remote Similarity	0.6386	NPC470042
Remote Similarity	0.6383	NPC191489
Remote Similarity	0.6383	NPC185197
Remote Similarity	0.638	NPC244543
Remote Similarity	0.6374	NPC99891
Remote Similarity	0.6374	NPC288987
Remote Similarity	0.6367	NPC476997
Remote Similarity	0.6367	NPC314954
Remote Similarity	0.6364	NPC208522
Remote Similarity	0.6364	NPC206201
Remote Similarity	0.6357	NPC475301
Remote Similarity	0.6357	NPC242923
Remote Similarity	0.6357	NPC469554
Remote Similarity	0.6357	NPC326930
Remote Similarity	0.6348	NPC284685
Remote Similarity	0.6343	NPC476996
Remote Similarity	0.6343	NPC476998
Remote Similarity	0.6341	NPC107123
Remote Similarity	0.6337	NPC471614
Remote Similarity	0.6336	NPC204446
Remote Similarity	0.6335	NPC13603
Remote Similarity	0.6333	NPC172222
Remote Similarity	0.6332	NPC474428
Remote Similarity	0.6324	NPC476995
Remote Similarity	0.6324	NPC470022
Remote Similarity	0.6324	NPC473183
Remote Similarity	0.6322	NPC5167
Remote Similarity	0.631	NPC182222
Remote Similarity	0.6308	NPC324361
Remote Similarity	0.6307	NPC478009
Remote Similarity	0.6307	NPC478010
Remote Similarity	0.6306	NPC194740
Remote Similarity	0.6306	NPC237978
Remote Similarity	0.6306	NPC476994
Remote Similarity	0.6304	NPC287208
Remote Similarity	0.6304	NPC81939
Remote Similarity	0.6302	NPC46970
Remote Similarity	0.6299	NPC85879
Remote Similarity	0.6299	NPC53255

Drug Structure

NPD5459 OpenBabel08211708292D 33 38 0 0 0 0 0 0 0 0999 V2000 3.9563 2.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 3.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -3.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -0.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 -1.7153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -3.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 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 1.8822 0.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -5.4781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -5.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 25 2 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 2 3 0 0 0 23 28 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000171
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11282283
ChEBI
CAS Number

Drug Properties

Molecular Weight	447.14
ALogP	-0.057
MLogP	3
XLogP	4.129
HDA	5
HBD	0
Rotatable Bonds	5
TPSA	115.02
RO5 Violation	0