NPASS drugs

Drug Information

Drug ID:	NPD2984
Drug Name:	Rabusertib
Molecular Formula:	C18H22BrN5O3
Canonical SMILES:	OC(=Nc1cc(Br)c(cc1OC[C@@H]1CNCCO1)C)Nc1cnc(cn1)C
Standard InCHI:	InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1
Standard InCHIKey:	SYYBDNPGDKKJDU-ZDUSSCGKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2984

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	455
0.1-0.2	4529
0.2-0.3	8644
0.3-0.4	10952
0.4-0.5	4426
0.5-0.6	1653
0.6-0.7	228
0.7-0.8	3
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	0.7348	NPC292958
Intermediate Similarity	0.7074	NPC113369
Intermediate Similarity	0.7	NPC115595
Remote Similarity	0.6831	NPC160666
Remote Similarity	0.6803	NPC469554
Remote Similarity	0.6798	NPC56271
Remote Similarity	0.6765	NPC308906
Remote Similarity	0.6748	NPC223223
Remote Similarity	0.6739	NPC476138
Remote Similarity	0.6739	NPC245816
Remote Similarity	0.6734	NPC30540
Remote Similarity	0.6723	NPC26679
Remote Similarity	0.6695	NPC476287
Remote Similarity	0.6667	NPC101543
Remote Similarity	0.6636	NPC161887
Remote Similarity	0.6622	NPC20249
Remote Similarity	0.661	NPC242923
Remote Similarity	0.6609	NPC315957
Remote Similarity	0.6609	NPC19872
Remote Similarity	0.6596	NPC185782
Remote Similarity	0.6569	NPC8022
Remote Similarity	0.6569	NPC470799
Remote Similarity	0.6567	NPC165349
Remote Similarity	0.6567	NPC118832
Remote Similarity	0.6567	NPC47059
Remote Similarity	0.6567	NPC329708
Remote Similarity	0.6567	NPC274291
Remote Similarity	0.6567	NPC264166
Remote Similarity	0.6564	NPC226202
Remote Similarity	0.6561	NPC477795
Remote Similarity	0.6561	NPC477796
Remote Similarity	0.6561	NPC477805
Remote Similarity	0.6561	NPC219963
Remote Similarity	0.6561	NPC477806
Remote Similarity	0.6555	NPC162530
Remote Similarity	0.6508	NPC471614
Remote Similarity	0.65	NPC288349
Remote Similarity	0.6498	NPC472031
Remote Similarity	0.6498	NPC472067
Remote Similarity	0.6498	NPC472066
Remote Similarity	0.6488	NPC250178
Remote Similarity	0.6488	NPC168209
Remote Similarity	0.6486	NPC266551
Remote Similarity	0.6478	NPC267928
Remote Similarity	0.6475	NPC470501
Remote Similarity	0.6475	NPC243633
Remote Similarity	0.6475	NPC175150
Remote Similarity	0.6468	NPC14651
Remote Similarity	0.6468	NPC121658
Remote Similarity	0.6466	NPC176538
Remote Similarity	0.6434	NPC470502
Remote Similarity	0.6434	NPC17305
Remote Similarity	0.6429	NPC123976
Remote Similarity	0.6429	NPC167860
Remote Similarity	0.6422	NPC476518
Remote Similarity	0.642	NPC193267
Remote Similarity	0.642	NPC472068
Remote Similarity	0.642	NPC213530
Remote Similarity	0.6419	NPC307963
Remote Similarity	0.6414	NPC476465
Remote Similarity	0.6413	NPC118776
Remote Similarity	0.6411	NPC314954
Remote Similarity	0.6405	NPC12100
Remote Similarity	0.6398	NPC476124
Remote Similarity	0.6388	NPC110741
Remote Similarity	0.6383	NPC475774
Remote Similarity	0.6382	NPC470503
Remote Similarity	0.6375	NPC471603
Remote Similarity	0.6371	NPC187145
Remote Similarity	0.6368	NPC232727
Remote Similarity	0.6368	NPC98685
Remote Similarity	0.6364	NPC477110
Remote Similarity	0.636	NPC5145
Remote Similarity	0.6356	NPC470505
Remote Similarity	0.6356	NPC245348
Remote Similarity	0.6352	NPC476578
Remote Similarity	0.6352	NPC476582
Remote Similarity	0.6352	NPC4071
Remote Similarity	0.6348	NPC84853
Remote Similarity	0.6345	NPC477111
Remote Similarity	0.634	NPC473761
Remote Similarity	0.6331	NPC103687
Remote Similarity	0.6331	NPC132631
Remote Similarity	0.6331	NPC60006
Remote Similarity	0.6326	NPC150447
Remote Similarity	0.6324	NPC295228
Remote Similarity	0.6304	NPC195268
Remote Similarity	0.6304	NPC133140
Remote Similarity	0.6293	NPC251090
Remote Similarity	0.6293	NPC471891
Remote Similarity	0.6292	NPC290689
Remote Similarity	0.629	NPC111624
Remote Similarity	0.6288	NPC76748
Remote Similarity	0.6287	NPC16452
Remote Similarity	0.6287	NPC476581
Remote Similarity	0.6287	NPC470500
Remote Similarity	0.6287	NPC36229
Remote Similarity	0.6286	NPC17565
Remote Similarity	0.6282	NPC476167
Remote Similarity	0.6281	NPC469592
Remote Similarity	0.6281	NPC471080
Remote Similarity	0.6276	NPC287208
Remote Similarity	0.6261	NPC92111
Remote Similarity	0.6261	NPC476121
Remote Similarity	0.6261	NPC472111
Remote Similarity	0.6261	NPC477113
Remote Similarity	0.625	NPC130570
Remote Similarity	0.625	NPC65277
Remote Similarity	0.6245	NPC296527
Remote Similarity	0.6245	NPC173080
Remote Similarity	0.6245	NPC180504
Remote Similarity	0.624	NPC202605
Remote Similarity	0.624	NPC112206
Remote Similarity	0.624	NPC110151
Remote Similarity	0.6239	NPC118511
Remote Similarity	0.6239	NPC192315
Remote Similarity	0.6235	NPC310118
Remote Similarity	0.6216	NPC472434
Remote Similarity	0.6214	NPC266931
Remote Similarity	0.6213	NPC187558
Remote Similarity	0.6211	NPC284678
Remote Similarity	0.6206	NPC49547
Remote Similarity	0.6202	NPC295452
Remote Similarity	0.6202	NPC171393
Remote Similarity	0.6198	NPC208284
Remote Similarity	0.6193	NPC177404
Remote Similarity	0.6189	NPC50562
Remote Similarity	0.6189	NPC53534
Remote Similarity	0.6183	NPC469589
Remote Similarity	0.6179	NPC197141
Remote Similarity	0.6179	NPC469594
Remote Similarity	0.6178	NPC316224
Remote Similarity	0.6178	NPC316756
Remote Similarity	0.6173	NPC316981
Remote Similarity	0.6173	NPC128084
Remote Similarity	0.6171	NPC152620
Remote Similarity	0.6167	NPC313189
Remote Similarity	0.6163	NPC67658
Remote Similarity	0.616	NPC31930
Remote Similarity	0.616	NPC470586
Remote Similarity	0.6154	NPC222018
Remote Similarity	0.6154	NPC208522
Remote Similarity	0.6154	NPC470504
Remote Similarity	0.6151	NPC285558
Remote Similarity	0.6148	NPC477610
Remote Similarity	0.6141	NPC82548
Remote Similarity	0.614	NPC108011
Remote Similarity	0.614	NPC117980
Remote Similarity	0.6138	NPC473513
Remote Similarity	0.6137	NPC289786
Remote Similarity	0.613	NPC206251
Remote Similarity	0.613	NPC74382
Remote Similarity	0.6129	NPC132642
Remote Similarity	0.6126	NPC473764
Remote Similarity	0.6126	NPC314940
Remote Similarity	0.6122	NPC26543
Remote Similarity	0.612	NPC167908
Remote Similarity	0.6118	NPC121772
Remote Similarity	0.6114	NPC42591
Remote Similarity	0.6111	NPC257851
Remote Similarity	0.6111	NPC107160
Remote Similarity	0.6111	NPC280638
Remote Similarity	0.6109	NPC223427
Remote Similarity	0.6109	NPC472061
Remote Similarity	0.6107	NPC296482
Remote Similarity	0.6107	NPC94157
Remote Similarity	0.6107	NPC202768
Remote Similarity	0.6107	NPC53069
Remote Similarity	0.6104	NPC60621
Remote Similarity	0.61	NPC99891
Remote Similarity	0.6098	NPC142901
Remote Similarity	0.6098	NPC147983
Remote Similarity	0.6098	NPC177996
Remote Similarity	0.6094	NPC473342
Remote Similarity	0.6094	NPC324149
Remote Similarity	0.6094	NPC477166
Remote Similarity	0.6094	NPC477167
Remote Similarity	0.6094	NPC304187
Remote Similarity	0.6094	NPC97902
Remote Similarity	0.6094	NPC24802
Remote Similarity	0.609	NPC472435
Remote Similarity	0.6085	NPC473053
Remote Similarity	0.6083	NPC475070
Remote Similarity	0.6082	NPC179896
Remote Similarity	0.6082	NPC478006
Remote Similarity	0.6077	NPC39092
Remote Similarity	0.6076	NPC18487
Remote Similarity	0.6076	NPC287437
Remote Similarity	0.6076	NPC128823
Remote Similarity	0.6074	NPC475910
Remote Similarity	0.6074	NPC308392
Remote Similarity	0.6073	NPC25899
Remote Similarity	0.6071	NPC470018
Remote Similarity	0.607	NPC284559
Remote Similarity	0.6066	NPC315467
Remote Similarity	0.6064	NPC472099
Remote Similarity	0.6059	NPC224928
Remote Similarity	0.6055	NPC96584
Remote Similarity	0.6055	NPC255800
Remote Similarity	0.6053	NPC314882

Drug Structure

NPD2984 OpenBabel08211702562D 30 32 0 0 1 0 0 0 0 0999 V2000 -6.0622 -3.5000 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 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 0.8660 -0.5000 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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 26 1 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 13 10 1 6 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 27 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 23 2 3 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 20 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002326
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11955855
ChEBI
CAS Number

Drug Properties

Molecular Weight	435.09
ALogP	1.1632
MLogP	2.45
XLogP	2.421
HDA	7
HBD	3
Rotatable Bonds	10
TPSA	100.89
RO5 Violation	0