NPASS drugs

Drug Information

Drug ID:	NPD6757
Drug Name:	Rociletinib
Molecular Formula:	C27H28F3N7O3
Canonical SMILES:	C=CC(=Nc1cccc(c1)N=c1[nH]c(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCN(CC1)C(=O)C)O
Standard InCHI:	InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
Standard InCHIKey:	HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6757

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	335
0.1-0.2	4590
0.2-0.3	8286
0.3-0.4	10876
0.4-0.5	4703
0.5-0.6	1969
0.6-0.7	131
0.7-0.8	0
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
Remote Similarity	0.6931	NPC315257
Remote Similarity	0.6904	NPC473432
Remote Similarity	0.6682	NPC473422
Remote Similarity	0.6652	NPC471762
Remote Similarity	0.6652	NPC66777
Remote Similarity	0.665	NPC110741
Remote Similarity	0.6601	NPC118776
Remote Similarity	0.655	NPC73280
Remote Similarity	0.6535	NPC257851
Remote Similarity	0.6518	NPC17565
Remote Similarity	0.6493	NPC198401
Remote Similarity	0.6482	NPC1527
Remote Similarity	0.6476	NPC65277
Remote Similarity	0.6459	NPC473569
Remote Similarity	0.6406	NPC473460
Remote Similarity	0.64	NPC303658
Remote Similarity	0.6393	NPC471155
Remote Similarity	0.6391	NPC157931
Remote Similarity	0.639	NPC472031
Remote Similarity	0.639	NPC472067
Remote Similarity	0.639	NPC472066
Remote Similarity	0.6364	NPC270241
Remote Similarity	0.6355	NPC161804
Remote Similarity	0.6355	NPC314948
Remote Similarity	0.6351	NPC242923
Remote Similarity	0.6351	NPC92803
Remote Similarity	0.6347	NPC225400
Remote Similarity	0.6344	NPC128115
Remote Similarity	0.6335	NPC9373
Remote Similarity	0.6333	NPC18890
Remote Similarity	0.6327	NPC248601
Remote Similarity	0.632	NPC187145
Remote Similarity	0.6318	NPC470786
Remote Similarity	0.6318	NPC472538
Remote Similarity	0.6296	NPC56271
Remote Similarity	0.6288	NPC220851
Remote Similarity	0.6279	NPC478049
Remote Similarity	0.6278	NPC471532
Remote Similarity	0.6267	NPC127178
Remote Similarity	0.624	NPC472068
Remote Similarity	0.6224	NPC471132
Remote Similarity	0.6223	NPC476475
Remote Similarity	0.6222	NPC469592
Remote Similarity	0.6222	NPC162530
Remote Similarity	0.6222	NPC471080
Remote Similarity	0.6218	NPC30540
Remote Similarity	0.6211	NPC305984
Remote Similarity	0.6211	NPC471197
Remote Similarity	0.621	NPC295898
Remote Similarity	0.6184	NPC471198
Remote Similarity	0.6181	NPC301163
Remote Similarity	0.6176	NPC85482
Remote Similarity	0.6175	NPC100863
Remote Similarity	0.6167	NPC471531
Remote Similarity	0.6164	NPC111492
Remote Similarity	0.6164	NPC470586
Remote Similarity	0.6157	NPC308906
Remote Similarity	0.6154	NPC70092
Remote Similarity	0.6154	NPC285558
Remote Similarity	0.6154	NPC194740
Remote Similarity	0.615	NPC285635
Remote Similarity	0.615	NPC29650
Remote Similarity	0.6146	NPC260601
Remote Similarity	0.6125	NPC41501
Remote Similarity	0.6124	NPC116096
Remote Similarity	0.6119	NPC329747
Remote Similarity	0.6119	NPC191863
Remote Similarity	0.6119	NPC289776
Remote Similarity	0.6119	NPC133470
Remote Similarity	0.6117	NPC138365
Remote Similarity	0.6116	NPC174758
Remote Similarity	0.6116	NPC174672
Remote Similarity	0.6116	NPC316756
Remote Similarity	0.6114	NPC173080
Remote Similarity	0.6114	NPC469594
Remote Similarity	0.6109	NPC184680
Remote Similarity	0.6109	NPC295548
Remote Similarity	0.6096	NPC297584
Remote Similarity	0.6095	NPC314659
Remote Similarity	0.6093	NPC204970
Remote Similarity	0.6091	NPC214368
Remote Similarity	0.6089	NPC303374
Remote Similarity	0.6087	NPC219397
Remote Similarity	0.6085	NPC262725
Remote Similarity	0.6083	NPC470785
Remote Similarity	0.6083	NPC470784
Remote Similarity	0.6078	NPC33507
Remote Similarity	0.6075	NPC174629
Remote Similarity	0.6071	NPC329567
Remote Similarity	0.6071	NPC287208
Remote Similarity	0.6071	NPC475910
Remote Similarity	0.6071	NPC285192
Remote Similarity	0.6071	NPC330683
Remote Similarity	0.6063	NPC311357
Remote Similarity	0.6063	NPC52801
Remote Similarity	0.6061	NPC478007
Remote Similarity	0.6059	NPC299582
Remote Similarity	0.6059	NPC254700
Remote Similarity	0.6057	NPC26543
Remote Similarity	0.6048	NPC161887
Remote Similarity	0.6048	NPC197335
Remote Similarity	0.6048	NPC270301
Remote Similarity	0.6047	NPC22476
Remote Similarity	0.6047	NPC470483
Remote Similarity	0.6045	NPC25897
Remote Similarity	0.6044	NPC471561
Remote Similarity	0.6044	NPC469589
Remote Similarity	0.6043	NPC208022
Remote Similarity	0.6043	NPC473185
Remote Similarity	0.6042	NPC476462
Remote Similarity	0.604	NPC79911
Remote Similarity	0.6029	NPC287152
Remote Similarity	0.6027	NPC16249
Remote Similarity	0.6019	NPC258773
Remote Similarity	0.6019	NPC79213
Remote Similarity	0.6017	NPC314954
Remote Similarity	0.6017	NPC213530
Remote Similarity	0.6017	NPC193267
Remote Similarity	0.601	NPC13397
Remote Similarity	0.601	NPC168750
Remote Similarity	0.6009	NPC478008
Remote Similarity	0.6009	NPC472539
Remote Similarity	0.6009	NPC150308
Remote Similarity	0.6009	NPC470787
Remote Similarity	0.6009	NPC470484
Remote Similarity	0.6009	NPC87391
Remote Similarity	0.6009	NPC472540
Remote Similarity	0.6	NPC244425
Remote Similarity	0.6	NPC15384
Remote Similarity	0.6	NPC39822
Remote Similarity	0.6	NPC308392
Remote Similarity	0.5991	NPC84478
Remote Similarity	0.5991	NPC470485
Remote Similarity	0.599	NPC120798
Remote Similarity	0.5982	NPC472541
Remote Similarity	0.5982	NPC471736
Remote Similarity	0.5982	NPC472542
Remote Similarity	0.598	NPC471130
Remote Similarity	0.5973	NPC315957
Remote Similarity	0.5973	NPC67904
Remote Similarity	0.597	NPC469428
Remote Similarity	0.5966	NPC160666
Remote Similarity	0.5963	NPC230313
Remote Similarity	0.5963	NPC280638
Remote Similarity	0.5962	NPC42591
Remote Similarity	0.5962	NPC473007
Remote Similarity	0.5961	NPC88970
Remote Similarity	0.5957	NPC274982
Remote Similarity	0.5957	NPC148183
Remote Similarity	0.5957	NPC152768
Remote Similarity	0.5948	NPC473179
Remote Similarity	0.5947	NPC237227
Remote Similarity	0.5947	NPC167860
Remote Similarity	0.5947	NPC123976
Remote Similarity	0.5941	NPC469554
Remote Similarity	0.5939	NPC250448
Remote Similarity	0.5939	NPC473006
Remote Similarity	0.5938	NPC47986
Remote Similarity	0.5935	NPC314573
Remote Similarity	0.5931	NPC473513
Remote Similarity	0.5923	NPC132642
Remote Similarity	0.5917	NPC141053
Remote Similarity	0.5913	NPC475532
Remote Similarity	0.5907	NPC469830
Remote Similarity	0.5905	NPC473041
Remote Similarity	0.5905	NPC77777
Remote Similarity	0.5904	NPC476687
Remote Similarity	0.5904	NPC476689
Remote Similarity	0.5904	NPC476685
Remote Similarity	0.5904	NPC133609
Remote Similarity	0.5903	NPC477160
Remote Similarity	0.5899	NPC475411
Remote Similarity	0.5899	NPC203628
Remote Similarity	0.5899	NPC28510
Remote Similarity	0.5896	NPC219963
Remote Similarity	0.5896	NPC266551
Remote Similarity	0.5895	NPC264176
Remote Similarity	0.5895	NPC94157
Remote Similarity	0.5893	NPC475774
Remote Similarity	0.589	NPC21638
Remote Similarity	0.5885	NPC165285
Remote Similarity	0.5885	NPC17698
Remote Similarity	0.5882	NPC230942
Remote Similarity	0.5882	NPC177404
Remote Similarity	0.5882	NPC315498
Remote Similarity	0.588	NPC189079
Remote Similarity	0.5877	NPC119652
Remote Similarity	0.5877	NPC97526
Remote Similarity	0.5877	NPC476651
Remote Similarity	0.5875	NPC101543
Remote Similarity	0.5874	NPC232727
Remote Similarity	0.5872	NPC473004
Remote Similarity	0.587	NPC315632
Remote Similarity	0.5867	NPC87714
Remote Similarity	0.5865	NPC471648
Remote Similarity	0.5862	NPC126556
Remote Similarity	0.5861	NPC471614
Remote Similarity	0.5859	NPC82548
Remote Similarity	0.5856	NPC106118
Remote Similarity	0.5853	NPC473008

Drug Structure

NPD6757 OpenBabel08211710072D 43 46 0 0 0 0 0 0 0 0999 V2000 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 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 6.0622 -1.5000 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 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 -6.0622 1.5000 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 -4.3301 0.5000 0.0000 C 0 0 0 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 -7.7942 3.5000 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 2.5981 0.5000 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 1.5000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 0.5000 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 2.7321 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 -1.7321 -0.0000 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 -6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 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 0.0000 -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 4 2 0 0 0 0 2 17 1 0 0 0 0 3 40 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 19 2 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 17 36 1 0 0 0 0 17 38 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 40 1 0 0 0 0 24 32 2 3 0 0 0 24 39 1 0 0 0 0 25 33 2 3 0 0 0 25 35 1 0 0 0 0 26 31 2 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 39 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002522
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57335384
ChEBI
CAS Number

Drug Properties

Molecular Weight	555.22
ALogP	-0.2385
MLogP	3
XLogP	4.442
HDA	9
HBD	3
Rotatable Bonds	15
TPSA	114.15
RO5 Violation	0