NPASS drugs

Drug Information

Drug ID:	NPD7326
Drug Name:	Gilteritinib
Molecular Formula:	C29H44N8O3
Canonical SMILES:	COc1cc(ccc1N1CCC(CC1)N1CCN(CC1)C)N=c1[nH]c(NC2CCOCC2)c(nc1C(=O)N)CC
Standard InCHI:	InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
Standard InCHIKey:	GYQYAJJFPNQOOW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7326

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	294
0.1-0.2	4357
0.2-0.3	8518
0.3-0.4	11761
0.4-0.5	4087
0.5-0.6	1788
0.6-0.7	85
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	0.6875	NPC473432
Remote Similarity	0.672	NPC315257
Remote Similarity	0.6584	NPC473569
Remote Similarity	0.6566	NPC118776
Remote Similarity	0.6536	NPC476475
Remote Similarity	0.6493	NPC473422
Remote Similarity	0.6443	NPC1527
Remote Similarity	0.6442	NPC100863
Remote Similarity	0.6429	NPC73280
Remote Similarity	0.64	NPC66777
Remote Similarity	0.64	NPC471762
Remote Similarity	0.6377	NPC230313
Remote Similarity	0.6377	NPC198401
Remote Similarity	0.6373	NPC110741
Remote Similarity	0.6368	NPC314659
Remote Similarity	0.6356	NPC257851
Remote Similarity	0.6348	NPC208022
Remote Similarity	0.6339	NPC476462
Remote Similarity	0.633	NPC473006
Remote Similarity	0.6318	NPC197335
Remote Similarity	0.6274	NPC214368
Remote Similarity	0.627	NPC260601
Remote Similarity	0.6269	NPC70092
Remote Similarity	0.6244	NPC305984
Remote Similarity	0.6225	NPC473007
Remote Similarity	0.6222	NPC297584
Remote Similarity	0.6218	NPC301163
Remote Similarity	0.6216	NPC168750
Remote Similarity	0.6215	NPC473460
Remote Similarity	0.6211	NPC187145
Remote Similarity	0.621	NPC264176
Remote Similarity	0.6199	NPC152768
Remote Similarity	0.6199	NPC148183
Remote Similarity	0.6195	NPC87391
Remote Similarity	0.6182	NPC469592
Remote Similarity	0.6182	NPC471080
Remote Similarity	0.6175	NPC308392
Remote Similarity	0.6171	NPC471197
Remote Similarity	0.6161	NPC472099
Remote Similarity	0.6154	NPC22476
Remote Similarity	0.615	NPC67904
Remote Similarity	0.6147	NPC477160
Remote Similarity	0.6143	NPC303658
Remote Similarity	0.6143	NPC243626
Remote Similarity	0.6143	NPC471198
Remote Similarity	0.614	NPC157931
Remote Similarity	0.6124	NPC473004
Remote Similarity	0.6123	NPC21638
Remote Similarity	0.6116	NPC17565
Remote Similarity	0.6114	NPC314954
Remote Similarity	0.6108	NPC226914
Remote Similarity	0.6106	NPC473008
Remote Similarity	0.6103	NPC285635
Remote Similarity	0.6101	NPC475910
Remote Similarity	0.6093	NPC52801
Remote Similarity	0.6091	NPC471532
Remote Similarity	0.6091	NPC299582
Remote Similarity	0.6089	NPC128115
Remote Similarity	0.6087	NPC223242
Remote Similarity	0.6083	NPC477161
Remote Similarity	0.608	NPC315632
Remote Similarity	0.6079	NPC65277
Remote Similarity	0.6077	NPC28510
Remote Similarity	0.6073	NPC469589
Remote Similarity	0.6071	NPC469594
Remote Similarity	0.6071	NPC248601
Remote Similarity	0.6068	NPC184680
Remote Similarity	0.6058	NPC56271
Remote Similarity	0.605	NPC471648
Remote Similarity	0.6047	NPC470586
Remote Similarity	0.6043	NPC470785
Remote Similarity	0.6036	NPC162530
Remote Similarity	0.6034	NPC139373
Remote Similarity	0.6029	NPC174629
Remote Similarity	0.6027	NPC285192
Remote Similarity	0.6019	NPC473005
Remote Similarity	0.6019	NPC295898
Remote Similarity	0.601	NPC471132
Remote Similarity	0.601	NPC469830
Remote Similarity	0.6	NPC131977
Remote Similarity	0.6	NPC77777
Remote Similarity	0.6	NPC329747
Remote Similarity	0.6	NPC92803
Remote Similarity	0.6	NPC127178
Remote Similarity	0.6	NPC161887
Remote Similarity	0.5983	NPC115588
Remote Similarity	0.5982	NPC478075
Remote Similarity	0.5975	NPC470784
Remote Similarity	0.5972	NPC204970
Remote Similarity	0.5971	NPC98197
Remote Similarity	0.597	NPC258773
Remote Similarity	0.5962	NPC262725
Remote Similarity	0.5955	NPC329567
Remote Similarity	0.5955	NPC330683
Remote Similarity	0.5952	NPC474059
Remote Similarity	0.595	NPC26543
Remote Similarity	0.5949	NPC469450
Remote Similarity	0.5947	NPC9373
Remote Similarity	0.5942	NPC2933
Remote Similarity	0.5938	NPC66191
Remote Similarity	0.5938	NPC314817
Remote Similarity	0.5938	NPC316297
Remote Similarity	0.5936	NPC225400
Remote Similarity	0.5936	NPC472111
Remote Similarity	0.5935	NPC161804
Remote Similarity	0.5935	NPC314948
Remote Similarity	0.5933	NPC21425
Remote Similarity	0.5931	NPC220560
Remote Similarity	0.5929	NPC473041
Remote Similarity	0.5926	NPC315957
Remote Similarity	0.5926	NPC138830
Remote Similarity	0.5922	NPC219963
Remote Similarity	0.5922	NPC270301
Remote Similarity	0.592	NPC476518
Remote Similarity	0.5913	NPC20249
Remote Similarity	0.5913	NPC259626
Remote Similarity	0.5911	NPC471531
Remote Similarity	0.5909	NPC472538
Remote Similarity	0.5909	NPC471155
Remote Similarity	0.5909	NPC470786
Remote Similarity	0.5907	NPC301501
Remote Similarity	0.5905	NPC18890
Remote Similarity	0.5905	NPC194740
Remote Similarity	0.5903	NPC219397
Remote Similarity	0.5902	NPC287152
Remote Similarity	0.59	NPC469451
Remote Similarity	0.59	NPC469452
Remote Similarity	0.5899	NPC111492
Remote Similarity	0.5897	NPC469554
Remote Similarity	0.5894	NPC256288
Remote Similarity	0.5891	NPC14651
Remote Similarity	0.5891	NPC121658
Remote Similarity	0.5891	NPC85482
Remote Similarity	0.589	NPC285558
Remote Similarity	0.589	NPC87714
Remote Similarity	0.5882	NPC270241
Remote Similarity	0.5882	NPC287208
Remote Similarity	0.5882	NPC290069
Remote Similarity	0.5879	NPC473987
Remote Similarity	0.5874	NPC82541
Remote Similarity	0.5872	NPC311357
Remote Similarity	0.5872	NPC329631
Remote Similarity	0.5865	NPC84478
Remote Similarity	0.5865	NPC469829
Remote Similarity	0.5864	NPC471736
Remote Similarity	0.5864	NPC195787
Remote Similarity	0.5864	NPC246140
Remote Similarity	0.586	NPC272706
Remote Similarity	0.586	NPC478049
Remote Similarity	0.5856	NPC471561
Remote Similarity	0.5856	NPC174672
Remote Similarity	0.5856	NPC174758
Remote Similarity	0.5855	NPC475253
Remote Similarity	0.5854	NPC303374
Remote Similarity	0.5853	NPC329793
Remote Similarity	0.5851	NPC329932
Remote Similarity	0.5851	NPC81939
Remote Similarity	0.585	NPC254700
Remote Similarity	0.5848	NPC472098
Remote Similarity	0.5848	NPC127996
Remote Similarity	0.5845	NPC266551
Remote Similarity	0.5844	NPC122886
Remote Similarity	0.584	NPC30540
Remote Similarity	0.5838	NPC29650
Remote Similarity	0.583	NPC167860
Remote Similarity	0.583	NPC476651
Remote Similarity	0.583	NPC123976
Remote Similarity	0.583	NPC471304
Remote Similarity	0.583	NPC101543
Remote Similarity	0.5829	NPC217294
Remote Similarity	0.5826	NPC220851
Remote Similarity	0.5826	NPC475666
Remote Similarity	0.5826	NPC280272
Remote Similarity	0.5821	NPC314861
Remote Similarity	0.582	NPC472067
Remote Similarity	0.582	NPC472066
Remote Similarity	0.582	NPC472031
Remote Similarity	0.5818	NPC14339
Remote Similarity	0.5818	NPC475147
Remote Similarity	0.5815	NPC244425
Remote Similarity	0.5815	NPC15384
Remote Similarity	0.581	NPC473615
Remote Similarity	0.5808	NPC478007
Remote Similarity	0.5806	NPC138365
Remote Similarity	0.5805	NPC473105
Remote Similarity	0.5805	NPC141053
Remote Similarity	0.5802	NPC240130
Remote Similarity	0.5802	NPC61332
Remote Similarity	0.5802	NPC472068
Remote Similarity	0.5798	NPC47986
Remote Similarity	0.5796	NPC133609
Remote Similarity	0.5794	NPC226202
Remote Similarity	0.5794	NPC470485
Remote Similarity	0.5792	NPC231382
Remote Similarity	0.5787	NPC160666
Remote Similarity	0.5787	NPC472191
Remote Similarity	0.5785	NPC475133
Remote Similarity	0.5784	NPC111624
Remote Similarity	0.5782	NPC229484
Remote Similarity	0.5778	NPC26679

Drug Structure

NPD7326 OpenBabel08211711362D 44 48 0 0 1 0 0 0 0 0999 V2000 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 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 0.5000 0.0000 C 0 0 0 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 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 5.1962 -0.0000 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 8.6603 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 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 1.7321 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 0.0000 2.0000 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 6.0622 1.5000 0.0000 C 0 0 3 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 3.4641 -0.0000 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 -0.8660 -1.5000 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 0.5000 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 -1.7321 -3.0000 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 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 8.6603 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -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 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 35 1 0 0 0 0 3 39 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 37 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 36 1 0 0 0 0 17 40 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 36 1 0 0 0 0 23 28 2 0 0 0 0 23 33 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 33 2 0 0 0 0 27 30 1 0 0 0 0 27 38 2 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 29 32 2 3 0 0 0 29 34 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 34 44 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	552.35
ALogP	-3.0678
MLogP	3.44
XLogP	2.102
HDA	10
HBD	3
Rotatable Bonds	12
TPSA	120.05
RO5 Violation	0