NPASS drugs

Drug Information

Drug ID:	NPD6508
Drug Name:	Olmutinib
Molecular Formula:	C26H26N6O2S
Canonical SMILES:	C=CC(=Nc1cccc(c1)Oc1nc(Nc2ccc(cc2)N2CCN(CC2)C)nc2c1scc2)O
Standard InCHI:	InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
Standard InCHIKey:	FDMQDKQUTRLUBU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6508

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	591
0.1-0.2	10994
0.2-0.3	4203
0.3-0.4	10881
0.4-0.5	3126
0.5-0.6	992
0.6-0.7	103
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	0.6862	NPC187145
Remote Similarity	0.6774	NPC316756
Remote Similarity	0.675	NPC153467
Remote Similarity	0.6727	NPC206251
Remote Similarity	0.6727	NPC74382
Remote Similarity	0.668	NPC56271
Remote Similarity	0.6667	NPC134079
Remote Similarity	0.6667	NPC39092
Remote Similarity	0.6547	NPC224327
Remote Similarity	0.653	NPC168486
Remote Similarity	0.653	NPC222592
Remote Similarity	0.6473	NPC110741
Remote Similarity	0.6437	NPC160666
Remote Similarity	0.6432	NPC193267
Remote Similarity	0.6432	NPC213530
Remote Similarity	0.6425	NPC144114
Remote Similarity	0.6425	NPC118776
Remote Similarity	0.64	NPC472289
Remote Similarity	0.6385	NPC285635
Remote Similarity	0.6371	NPC123976
Remote Similarity	0.6371	NPC167860
Remote Similarity	0.636	NPC469592
Remote Similarity	0.636	NPC471080
Remote Similarity	0.6356	NPC475910
Remote Similarity	0.6351	NPC477891
Remote Similarity	0.6341	NPC2497
Remote Similarity	0.6336	NPC150447
Remote Similarity	0.6318	NPC472031
Remote Similarity	0.6318	NPC472067
Remote Similarity	0.6318	NPC472066
Remote Similarity	0.6304	NPC472068
Remote Similarity	0.6301	NPC208060
Remote Similarity	0.6298	NPC285558
Remote Similarity	0.6285	NPC30540
Remote Similarity	0.6278	NPC161887
Remote Similarity	0.6266	NPC329747
Remote Similarity	0.626	NPC130570
Remote Similarity	0.6256	NPC105758
Remote Similarity	0.6256	NPC476686
Remote Similarity	0.6256	NPC258773
Remote Similarity	0.6256	NPC476688
Remote Similarity	0.6255	NPC469594
Remote Similarity	0.625	NPC471603
Remote Similarity	0.6239	NPC278874
Remote Similarity	0.6239	NPC1527
Remote Similarity	0.623	NPC250178
Remote Similarity	0.6225	NPC471762
Remote Similarity	0.6225	NPC66777
Remote Similarity	0.6225	NPC315822
Remote Similarity	0.6213	NPC475085
Remote Similarity	0.6213	NPC475112
Remote Similarity	0.6213	NPC291535
Remote Similarity	0.6208	NPC242923
Remote Similarity	0.6204	NPC224632
Remote Similarity	0.62	NPC115595
Remote Similarity	0.6197	NPC121772
Remote Similarity	0.6192	NPC469589
Remote Similarity	0.6186	NPC223427
Remote Similarity	0.6182	NPC121658
Remote Similarity	0.6182	NPC14651
Remote Similarity	0.6175	NPC21461
Remote Similarity	0.6161	NPC249662
Remote Similarity	0.616	NPC314954
Remote Similarity	0.6154	NPC320863
Remote Similarity	0.6151	NPC470931
Remote Similarity	0.6136	NPC164664
Remote Similarity	0.6136	NPC476518
Remote Similarity	0.6134	NPC472111
Remote Similarity	0.6134	NPC471736
Remote Similarity	0.6133	NPC266551
Remote Similarity	0.6133	NPC219963
Remote Similarity	0.6128	NPC41982
Remote Similarity	0.6114	NPC188104
Remote Similarity	0.6111	NPC72211
Remote Similarity	0.6107	NPC152768
Remote Similarity	0.6107	NPC148183
Remote Similarity	0.6102	NPC232727
Remote Similarity	0.6102	NPC24802
Remote Similarity	0.6094	NPC70259
Remote Similarity	0.6089	NPC280272
Remote Similarity	0.6083	NPC308392
Remote Similarity	0.6082	NPC305984
Remote Similarity	0.6081	NPC314557
Remote Similarity	0.6075	NPC36168
Remote Similarity	0.6071	NPC283152
Remote Similarity	0.6068	NPC70956
Remote Similarity	0.6068	NPC208751
Remote Similarity	0.6068	NPC243834
Remote Similarity	0.6067	NPC476106
Remote Similarity	0.6059	NPC329793
Remote Similarity	0.6052	NPC43787
Remote Similarity	0.6052	NPC205934
Remote Similarity	0.6049	NPC264176
Remote Similarity	0.6048	NPC477532
Remote Similarity	0.6041	NPC183407
Remote Similarity	0.6034	NPC267423
Remote Similarity	0.6032	NPC308906
Remote Similarity	0.6027	NPC315715
Remote Similarity	0.6027	NPC288943
Remote Similarity	0.6009	NPC111624
Remote Similarity	0.6009	NPC84478
Remote Similarity	0.6008	NPC477533
Remote Similarity	0.6008	NPC128115
Remote Similarity	0.5992	NPC249040
Remote Similarity	0.5992	NPC473185
Remote Similarity	0.5992	NPC11017
Remote Similarity	0.5992	NPC157931
Remote Similarity	0.5991	NPC26850
Remote Similarity	0.5984	NPC310118
Remote Similarity	0.5984	NPC48353
Remote Similarity	0.5983	NPC280638
Remote Similarity	0.5983	NPC162484
Remote Similarity	0.5982	NPC79911
Remote Similarity	0.5982	NPC177404
Remote Similarity	0.5976	NPC21638
Remote Similarity	0.5974	NPC230805
Remote Similarity	0.5966	NPC476044
Remote Similarity	0.5966	NPC470586
Remote Similarity	0.5961	NPC477516
Remote Similarity	0.5961	NPC469554
Remote Similarity	0.5961	NPC101543
Remote Similarity	0.596	NPC220851
Remote Similarity	0.5956	NPC473432
Remote Similarity	0.5953	NPC295228
Remote Similarity	0.5945	NPC315257
Remote Similarity	0.5944	NPC472099
Remote Similarity	0.5944	NPC77022
Remote Similarity	0.5936	NPC120798
Remote Similarity	0.5936	NPC25899
Remote Similarity	0.5935	NPC50511
Remote Similarity	0.5927	NPC473041
Remote Similarity	0.5926	NPC201697
Remote Similarity	0.5924	NPC315957
Remote Similarity	0.5922	NPC475253
Remote Similarity	0.592	NPC216221
Remote Similarity	0.5917	NPC469440
Remote Similarity	0.5913	NPC20249
Remote Similarity	0.5911	NPC170114
Remote Similarity	0.5906	NPC252251
Remote Similarity	0.5904	NPC473179
Remote Similarity	0.5901	NPC315411
Remote Similarity	0.5896	NPC162748
Remote Similarity	0.5894	NPC478074
Remote Similarity	0.5892	NPC475070
Remote Similarity	0.5889	NPC103687
Remote Similarity	0.5889	NPC132631
Remote Similarity	0.5887	NPC51854
Remote Similarity	0.5882	NPC209174
Remote Similarity	0.5882	NPC18487
Remote Similarity	0.5882	NPC287437
Remote Similarity	0.588	NPC132642
Remote Similarity	0.5878	NPC477806
Remote Similarity	0.5878	NPC477805
Remote Similarity	0.5878	NPC477796
Remote Similarity	0.5878	NPC477795
Remote Similarity	0.5874	NPC63109
Remote Similarity	0.5872	NPC226202
Remote Similarity	0.587	NPC470549
Remote Similarity	0.5866	NPC257851
Remote Similarity	0.5866	NPC107160
Remote Similarity	0.5866	NPC110151
Remote Similarity	0.5863	NPC303658
Remote Similarity	0.5862	NPC66083
Remote Similarity	0.5862	NPC254762
Remote Similarity	0.5861	NPC174758
Remote Similarity	0.5861	NPC174672
Remote Similarity	0.5861	NPC476116
Remote Similarity	0.586	NPC315061
Remote Similarity	0.5859	NPC477531
Remote Similarity	0.5858	NPC19872
Remote Similarity	0.5858	NPC176538
Remote Similarity	0.5857	NPC60621
Remote Similarity	0.5856	NPC81939
Remote Similarity	0.5854	NPC202605
Remote Similarity	0.5854	NPC94157
Remote Similarity	0.5854	NPC112206
Remote Similarity	0.5853	NPC26872
Remote Similarity	0.5849	NPC9729
Remote Similarity	0.5846	NPC470784
Remote Similarity	0.5844	NPC193777
Remote Similarity	0.584	NPC171393
Remote Similarity	0.584	NPC295452
Remote Similarity	0.5837	NPC471304
Remote Similarity	0.5837	NPC290689
Remote Similarity	0.5837	NPC48192
Remote Similarity	0.5833	NPC469308
Remote Similarity	0.5833	NPC475666
Remote Similarity	0.5827	NPC478011
Remote Similarity	0.5827	NPC478012
Remote Similarity	0.5827	NPC478030
Remote Similarity	0.5826	NPC36229
Remote Similarity	0.5826	NPC16452
Remote Similarity	0.5826	NPC476581
Remote Similarity	0.5826	NPC120070
Remote Similarity	0.5823	NPC476041
Remote Similarity	0.5823	NPC304926
Remote Similarity	0.5823	NPC173344
Remote Similarity	0.5816	NPC187558
Remote Similarity	0.5814	NPC473105
Remote Similarity	0.5813	NPC208284

Drug Structure

NPD6508 OpenBabel08211710072D 37 41 0 0 0 0 0 0 0 0999 V2000 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 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 -3.4641 -1.0000 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 -2.5981 -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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 2.4752 -1.6691 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 5.1962 5.0000 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 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 -2.5981 0.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.8660 -1.5000 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 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 N 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 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 6.0622 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 N 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 31 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 19 1 0 0 0 0 6 21 2 0 0 0 0 7 9 1 0 0 0 0 7 18 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 32 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 20 32 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 27 2 3 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 30 2 0 0 0 0 25 34 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB13164
ChEMBL	CHEMBL3786343
IUPHAR/BPS	9196
PharmaGKB
KEGG Drug	D10859
PubChem CID
ChEBI
CAS Number	1353550-13-6

Drug Properties

Molecular Weight	486.18
ALogP	0.7104
MLogP	3.33
XLogP	5.151
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	114.35
RO5 Violation	1