NPASS drugs

Drug Information

Drug ID:	NPD4854
Drug Name:	Duvelisib
Molecular Formula:	C22H17ClN6O
Canonical SMILES:	Clc1cccc2c1c(=O)n(c(c2)[C@@H](Nc1ncnc2c1nc[nH]2)C)c1ccccc1
Standard InCHI:	InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
Standard InCHIKey:	SJVQHLPISAIATJ-ZDUSSCGKSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4854

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	636
0.1-0.2	7579
0.2-0.3	15119
0.3-0.4	4185
0.4-0.5	1747
0.5-0.6	1358
0.6-0.7	260
0.7-0.8	6
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	0.7399	NPC267811
Intermediate Similarity	0.7352	NPC116555
Intermediate Similarity	0.726	NPC21429
Intermediate Similarity	0.7109	NPC17273
Intermediate Similarity	0.7109	NPC135601
Intermediate Similarity	0.7109	NPC141612
Remote Similarity	0.6992	NPC267078
Remote Similarity	0.6992	NPC935
Remote Similarity	0.6991	NPC6865
Remote Similarity	0.6991	NPC153980
Remote Similarity	0.6962	NPC474357
Remote Similarity	0.6947	NPC72956
Remote Similarity	0.6923	NPC317054
Remote Similarity	0.6901	NPC99939
Remote Similarity	0.6901	NPC308931
Remote Similarity	0.6889	NPC71238
Remote Similarity	0.6887	NPC470205
Remote Similarity	0.6878	NPC470323
Remote Similarity	0.6861	NPC317701
Remote Similarity	0.6852	NPC324091
Remote Similarity	0.6842	NPC471193
Remote Similarity	0.6842	NPC471194
Remote Similarity	0.6826	NPC471192
Remote Similarity	0.6798	NPC54981
Remote Similarity	0.6771	NPC469308
Remote Similarity	0.6765	NPC300238
Remote Similarity	0.6753	NPC177996
Remote Similarity	0.6753	NPC147983
Remote Similarity	0.6744	NPC133003
Remote Similarity	0.6714	NPC88110
Remote Similarity	0.67	NPC114209
Remote Similarity	0.6699	NPC470203
Remote Similarity	0.6682	NPC326422
Remote Similarity	0.6682	NPC191415
Remote Similarity	0.6667	NPC167710
Remote Similarity	0.6667	NPC282247
Remote Similarity	0.6652	NPC471191
Remote Similarity	0.665	NPC470204
Remote Similarity	0.665	NPC122141
Remote Similarity	0.6636	NPC16659
Remote Similarity	0.6618	NPC120070
Remote Similarity	0.659	NPC476341
Remote Similarity	0.6589	NPC265710
Remote Similarity	0.6587	NPC478184
Remote Similarity	0.6587	NPC478182
Remote Similarity	0.6574	NPC102755
Remote Similarity	0.6556	NPC69843
Remote Similarity	0.6542	NPC240088
Remote Similarity	0.6542	NPC473380
Remote Similarity	0.6512	NPC11126
Remote Similarity	0.6481	NPC471603
Remote Similarity	0.6473	NPC472832
Remote Similarity	0.6473	NPC18308
Remote Similarity	0.6468	NPC228835
Remote Similarity	0.646	NPC220797
Remote Similarity	0.646	NPC201266
Remote Similarity	0.646	NPC475914
Remote Similarity	0.646	NPC474318
Remote Similarity	0.646	NPC268744
Remote Similarity	0.646	NPC153123
Remote Similarity	0.6456	NPC476219
Remote Similarity	0.6449	NPC158055
Remote Similarity	0.6445	NPC63109
Remote Similarity	0.6442	NPC293487
Remote Similarity	0.6441	NPC476460
Remote Similarity	0.6439	NPC469975
Remote Similarity	0.6432	NPC166209
Remote Similarity	0.6432	NPC13456
Remote Similarity	0.6432	NPC77241
Remote Similarity	0.6432	NPC269203
Remote Similarity	0.6429	NPC317105
Remote Similarity	0.6422	NPC471609
Remote Similarity	0.6419	NPC151635
Remote Similarity	0.6413	NPC316359
Remote Similarity	0.6413	NPC315617
Remote Similarity	0.641	NPC473218
Remote Similarity	0.641	NPC470702
Remote Similarity	0.6408	NPC472833
Remote Similarity	0.6408	NPC325903
Remote Similarity	0.6407	NPC243850
Remote Similarity	0.6402	NPC252572
Remote Similarity	0.6402	NPC161861
Remote Similarity	0.6393	NPC477003
Remote Similarity	0.6393	NPC467063
Remote Similarity	0.6383	NPC470703
Remote Similarity	0.6381	NPC225018
Remote Similarity	0.6377	NPC476297
Remote Similarity	0.6372	NPC134657
Remote Similarity	0.6371	NPC238945
Remote Similarity	0.6368	NPC478183
Remote Similarity	0.6368	NPC56233
Remote Similarity	0.6364	NPC477591
Remote Similarity	0.6355	NPC204141
Remote Similarity	0.6351	NPC21174
Remote Similarity	0.6351	NPC271797
Remote Similarity	0.6344	NPC474389
Remote Similarity	0.6343	NPC280852
Remote Similarity	0.6341	NPC282531
Remote Similarity	0.6339	NPC314058
Remote Similarity	0.6339	NPC316018
Remote Similarity	0.6339	NPC272458
Remote Similarity	0.6335	NPC94752
Remote Similarity	0.633	NPC314919
Remote Similarity	0.6329	NPC470731
Remote Similarity	0.6327	NPC79356
Remote Similarity	0.6327	NPC102592
Remote Similarity	0.632	NPC473376
Remote Similarity	0.6318	NPC48317
Remote Similarity	0.6316	NPC237414
Remote Similarity	0.6313	NPC284775
Remote Similarity	0.6311	NPC304203
Remote Similarity	0.6311	NPC156003
Remote Similarity	0.6308	NPC91895
Remote Similarity	0.6308	NPC471943
Remote Similarity	0.6306	NPC17059
Remote Similarity	0.6303	NPC478185
Remote Similarity	0.6301	NPC307191
Remote Similarity	0.6301	NPC470677
Remote Similarity	0.6295	NPC171393
Remote Similarity	0.6295	NPC295452
Remote Similarity	0.6281	NPC130570
Remote Similarity	0.6275	NPC470440
Remote Similarity	0.6268	NPC476464
Remote Similarity	0.6267	NPC216550
Remote Similarity	0.6262	NPC321911
Remote Similarity	0.6261	NPC476527
Remote Similarity	0.6261	NPC470732
Remote Similarity	0.6256	NPC40530
Remote Similarity	0.6256	NPC314281
Remote Similarity	0.6255	NPC472843
Remote Similarity	0.6244	NPC478186
Remote Similarity	0.624	NPC220851
Remote Similarity	0.6233	NPC32534
Remote Similarity	0.6231	NPC74619
Remote Similarity	0.6221	NPC293216
Remote Similarity	0.6214	NPC476817
Remote Similarity	0.6214	NPC201380
Remote Similarity	0.6214	NPC469811
Remote Similarity	0.6214	NPC179787
Remote Similarity	0.6209	NPC475990
Remote Similarity	0.6205	NPC473666
Remote Similarity	0.6204	NPC157931
Remote Similarity	0.6204	NPC257851
Remote Similarity	0.6202	NPC117032
Remote Similarity	0.6201	NPC34837
Remote Similarity	0.62	NPC216159
Remote Similarity	0.6194	NPC315062
Remote Similarity	0.6192	NPC322064
Remote Similarity	0.6182	NPC91179
Remote Similarity	0.6182	NPC73994
Remote Similarity	0.6179	NPC66777
Remote Similarity	0.6179	NPC471762
Remote Similarity	0.6167	NPC188821
Remote Similarity	0.6167	NPC474180
Remote Similarity	0.6165	NPC143872
Remote Similarity	0.6165	NPC63545
Remote Similarity	0.6164	NPC237188
Remote Similarity	0.6158	NPC115611
Remote Similarity	0.6158	NPC284635
Remote Similarity	0.6157	NPC194411
Remote Similarity	0.6157	NPC477418
Remote Similarity	0.6157	NPC477420
Remote Similarity	0.6154	NPC115595
Remote Similarity	0.6154	NPC116622
Remote Similarity	0.6154	NPC472844
Remote Similarity	0.615	NPC210123
Remote Similarity	0.615	NPC194881
Remote Similarity	0.6141	NPC477714
Remote Similarity	0.614	NPC294693
Remote Similarity	0.6138	NPC192712
Remote Similarity	0.6138	NPC323244
Remote Similarity	0.6138	NPC476491
Remote Similarity	0.6136	NPC12649
Remote Similarity	0.6134	NPC77101
Remote Similarity	0.6133	NPC103119
Remote Similarity	0.6132	NPC318065
Remote Similarity	0.6132	NPC56765
Remote Similarity	0.6132	NPC206819
Remote Similarity	0.6129	NPC267853
Remote Similarity	0.612	NPC316411
Remote Similarity	0.6116	NPC62749
Remote Similarity	0.6114	NPC128244
Remote Similarity	0.6109	NPC54744
Remote Similarity	0.6109	NPC24864
Remote Similarity	0.6104	NPC244897
Remote Similarity	0.6103	NPC229173
Remote Similarity	0.6103	NPC470680
Remote Similarity	0.6103	NPC100104
Remote Similarity	0.61	NPC477715
Remote Similarity	0.6099	NPC108011
Remote Similarity	0.6094	NPC471617
Remote Similarity	0.6093	NPC42372
Remote Similarity	0.6091	NPC157583
Remote Similarity	0.6091	NPC272174
Remote Similarity	0.6091	NPC323969
Remote Similarity	0.6087	NPC174281
Remote Similarity	0.6087	NPC475286
Remote Similarity	0.6087	NPC227582
Remote Similarity	0.6085	NPC477887
Remote Similarity	0.6085	NPC236711

Drug Structure

NPD4854 OpenBabel08211706322D 32 36 0 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 -5.5326 1.5827 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 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 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 0.8660 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 -5.1962 0.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9174 0.4612 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 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 24 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 12 27 1 0 0 0 0 13 1 1 6 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 2 0 0 0 0 25 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002254
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	50905713
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.12
ALogP	-0.7094
MLogP	3
XLogP	4.848
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	86.8
RO5 Violation	0