NPASS drugs

Drug Information

Drug ID:	NPD4563
Drug Name:	Pevonedistat
Molecular Formula:	C21H25N5O4S
Canonical SMILES:	O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1ccc2c1ncnc2N[C@H]1CCc2c1cccc2
Standard InCHI:	InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
Standard InCHIKey:	MPUQHZXIXSTTDU-QXGSTGNESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4563

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	368
0.1-0.2	2475
0.2-0.3	17020
0.3-0.4	6784
0.4-0.5	2108
0.5-0.6	1734
0.6-0.7	396
0.7-0.8	5
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	0.7111	NPC130570
Intermediate Similarity	0.7071	NPC168702
Intermediate Similarity	0.7071	NPC125659
Intermediate Similarity	0.7065	NPC317054
Intermediate Similarity	0.7018	NPC107160
Remote Similarity	0.6938	NPC472289
Remote Similarity	0.6933	NPC250178
Remote Similarity	0.6905	NPC95783
Remote Similarity	0.6838	NPC158055
Remote Similarity	0.6787	NPC314957
Remote Similarity	0.6781	NPC160666
Remote Similarity	0.6738	NPC69843
Remote Similarity	0.6731	NPC233936
Remote Similarity	0.6711	NPC282247
Remote Similarity	0.6709	NPC21461
Remote Similarity	0.6699	NPC472109
Remote Similarity	0.6699	NPC472110
Remote Similarity	0.6696	NPC320968
Remote Similarity	0.6696	NPC238945
Remote Similarity	0.6667	NPC471603
Remote Similarity	0.665	NPC54988
Remote Similarity	0.665	NPC160105
Remote Similarity	0.6635	NPC188387
Remote Similarity	0.6635	NPC163421
Remote Similarity	0.6634	NPC78375
Remote Similarity	0.6634	NPC476446
Remote Similarity	0.6634	NPC469813
Remote Similarity	0.6602	NPC314603
Remote Similarity	0.6601	NPC33382
Remote Similarity	0.66	NPC469762
Remote Similarity	0.6595	NPC64216
Remote Similarity	0.6587	NPC59269
Remote Similarity	0.6585	NPC222174
Remote Similarity	0.657	NPC189812
Remote Similarity	0.657	NPC329688
Remote Similarity	0.6569	NPC49954
Remote Similarity	0.6569	NPC474561
Remote Similarity	0.6567	NPC230869
Remote Similarity	0.6566	NPC469975
Remote Similarity	0.6557	NPC62510
Remote Similarity	0.6557	NPC15102
Remote Similarity	0.6553	NPC89562
Remote Similarity	0.6552	NPC311276
Remote Similarity	0.6552	NPC40779
Remote Similarity	0.655	NPC469785
Remote Similarity	0.6537	NPC63751
Remote Similarity	0.6529	NPC39092
Remote Similarity	0.6526	NPC474707
Remote Similarity	0.6517	NPC129721
Remote Similarity	0.6507	NPC68354
Remote Similarity	0.6498	NPC474877
Remote Similarity	0.6498	NPC475859
Remote Similarity	0.6498	NPC474177
Remote Similarity	0.6498	NPC475969
Remote Similarity	0.6495	NPC204565
Remote Similarity	0.6495	NPC317030
Remote Similarity	0.6491	NPC54744
Remote Similarity	0.649	NPC275305
Remote Similarity	0.649	NPC37423
Remote Similarity	0.6486	NPC476874
Remote Similarity	0.6486	NPC193761
Remote Similarity	0.6476	NPC54981
Remote Similarity	0.6476	NPC141377
Remote Similarity	0.6465	NPC173028
Remote Similarity	0.6465	NPC65215
Remote Similarity	0.6462	NPC163055
Remote Similarity	0.6462	NPC19679
Remote Similarity	0.6462	NPC139291
Remote Similarity	0.6462	NPC472108
Remote Similarity	0.6461	NPC295452
Remote Similarity	0.6461	NPC171393
Remote Similarity	0.646	NPC162860
Remote Similarity	0.6459	NPC472122
Remote Similarity	0.6459	NPC24594
Remote Similarity	0.6456	NPC477176
Remote Similarity	0.6456	NPC470729
Remote Similarity	0.6456	NPC201700
Remote Similarity	0.6456	NPC477175
Remote Similarity	0.6456	NPC470730
Remote Similarity	0.6456	NPC317430
Remote Similarity	0.6453	NPC279918
Remote Similarity	0.6452	NPC473342
Remote Similarity	0.6452	NPC477167
Remote Similarity	0.6444	NPC63279
Remote Similarity	0.6441	NPC475506
Remote Similarity	0.6439	NPC41333
Remote Similarity	0.6429	NPC477177
Remote Similarity	0.6429	NPC151939
Remote Similarity	0.6429	NPC326575
Remote Similarity	0.6425	NPC474767
Remote Similarity	0.6422	NPC282231
Remote Similarity	0.6422	NPC470203
Remote Similarity	0.6417	NPC297642
Remote Similarity	0.6413	NPC155143
Remote Similarity	0.6409	NPC229332
Remote Similarity	0.6408	NPC49217
Remote Similarity	0.6407	NPC477114
Remote Similarity	0.6402	NPC165743
Remote Similarity	0.6398	NPC215795
Remote Similarity	0.6398	NPC176199
Remote Similarity	0.6393	NPC133366
Remote Similarity	0.639	NPC474217
Remote Similarity	0.638	NPC473640
Remote Similarity	0.638	NPC265576
Remote Similarity	0.6376	NPC304187
Remote Similarity	0.6376	NPC477166
Remote Similarity	0.6373	NPC470204
Remote Similarity	0.6372	NPC166492
Remote Similarity	0.6372	NPC54420
Remote Similarity	0.6372	NPC473362
Remote Similarity	0.6372	NPC323927
Remote Similarity	0.6368	NPC25008
Remote Similarity	0.6368	NPC314491
Remote Similarity	0.6368	NPC469760
Remote Similarity	0.6368	NPC73952
Remote Similarity	0.6368	NPC469763
Remote Similarity	0.6368	NPC187827
Remote Similarity	0.6368	NPC259644
Remote Similarity	0.6368	NPC469786
Remote Similarity	0.6368	NPC471506
Remote Similarity	0.6368	NPC469765
Remote Similarity	0.6368	NPC300688
Remote Similarity	0.6368	NPC472105
Remote Similarity	0.6368	NPC471322
Remote Similarity	0.6364	NPC313730
Remote Similarity	0.6364	NPC472123
Remote Similarity	0.6356	NPC473376
Remote Similarity	0.6351	NPC100321
Remote Similarity	0.6348	NPC475602
Remote Similarity	0.6348	NPC229348
Remote Similarity	0.6346	NPC194411
Remote Similarity	0.6345	NPC156003
Remote Similarity	0.6344	NPC71238
Remote Similarity	0.6341	NPC71079
Remote Similarity	0.6337	NPC212376
Remote Similarity	0.6337	NPC70922
Remote Similarity	0.6337	NPC75540
Remote Similarity	0.6337	NPC211572
Remote Similarity	0.6337	NPC80597
Remote Similarity	0.6336	NPC267811
Remote Similarity	0.6333	NPC89987
Remote Similarity	0.6326	NPC280290
Remote Similarity	0.6324	NPC150447
Remote Similarity	0.6321	NPC133261
Remote Similarity	0.6316	NPC107077
Remote Similarity	0.6316	NPC223791
Remote Similarity	0.6313	NPC321708
Remote Similarity	0.6313	NPC213629
Remote Similarity	0.6311	NPC194640
Remote Similarity	0.6311	NPC102423
Remote Similarity	0.6309	NPC281049
Remote Similarity	0.6303	NPC476492
Remote Similarity	0.6298	NPC473317
Remote Similarity	0.6295	NPC469308
Remote Similarity	0.6293	NPC471192
Remote Similarity	0.6283	NPC324611
Remote Similarity	0.628	NPC85918
Remote Similarity	0.6275	NPC138018
Remote Similarity	0.6274	NPC248454
Remote Similarity	0.6273	NPC329541
Remote Similarity	0.6272	NPC116555
Remote Similarity	0.6266	NPC472285
Remote Similarity	0.6262	NPC477891
Remote Similarity	0.6262	NPC71037
Remote Similarity	0.6257	NPC27740
Remote Similarity	0.6256	NPC469938
Remote Similarity	0.6256	NPC475288
Remote Similarity	0.625	NPC116622
Remote Similarity	0.625	NPC98187
Remote Similarity	0.625	NPC34300
Remote Similarity	0.625	NPC250835
Remote Similarity	0.625	NPC278366
Remote Similarity	0.625	NPC470497
Remote Similarity	0.625	NPC127730
Remote Similarity	0.6245	NPC476817
Remote Similarity	0.6245	NPC478158
Remote Similarity	0.6244	NPC135141
Remote Similarity	0.6244	NPC92796
Remote Similarity	0.6238	NPC470498
Remote Similarity	0.6234	NPC75634
Remote Similarity	0.6233	NPC48938
Remote Similarity	0.6233	NPC469358
Remote Similarity	0.6231	NPC314372
Remote Similarity	0.6231	NPC86288
Remote Similarity	0.6226	NPC150048
Remote Similarity	0.6226	NPC203754
Remote Similarity	0.6223	NPC472027
Remote Similarity	0.6223	NPC251936
Remote Similarity	0.6222	NPC300183
Remote Similarity	0.6222	NPC54537
Remote Similarity	0.6221	NPC62749
Remote Similarity	0.6221	NPC315555
Remote Similarity	0.6221	NPC94752
Remote Similarity	0.622	NPC63109
Remote Similarity	0.6218	NPC125597
Remote Similarity	0.6217	NPC5145
Remote Similarity	0.6217	NPC475422
Remote Similarity	0.6216	NPC242209
Remote Similarity	0.6215	NPC16659
Remote Similarity	0.6215	NPC15840

Drug Structure

NPD4563 OpenBabel08211705262D 35 39 0 0 1 0 0 0 0 0999 V2000 10.8018 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8236 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1108 -1.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1545 -1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5462 -3.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6327 -3.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 -3.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 -0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4417 -2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0388 -1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4635 -2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 -2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9635 -3.0538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0878 -0.0570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3812 -2.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 -1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7880 -1.4357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 -0.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9690 -3.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 0.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5623 -4.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 1.1020 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 13 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 30 1 0 0 0 0 12 23 2 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 14 11 1 1 0 0 0 14 19 1 0 0 0 0 15 9 1 6 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 25 1 6 0 0 0 19 27 1 1 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 25 34 1 0 0 0 0 27 35 1 0 0 0 0 28 31 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000576
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16720766
ChEBI
CAS Number

Drug Properties

Molecular Weight	443.16
ALogP	-2.4753
MLogP	2.67
XLogP	2.042
HDA	9
HBD	3
Rotatable Bonds	8
TPSA	140.74
RO5 Violation	0