NPASS drugs

Drug Information

Drug ID:	NPD7226
Drug Name:	Quizartinib Dihydrochloride
Molecular Formula:	C29H32N6O4S.2ClH
Canonical SMILES:	O=C(N=c1[nH]oc(c1)C(C)(C)C)Nc1ccc(cc1)c1cn2c(n1)sc1c2ccc(c1)OCCN1CCOCC1.Cl.Cl
Standard InCHI:	InChI=1S/C29H32N6O4S.2ClH/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34;;/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36);2*1H
Standard InCHIKey:	DHYPGRVMIOATAE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7226

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	671
0.1-0.2	8295
0.2-0.3	6326
0.3-0.4	11231
0.4-0.5	2806
0.5-0.6	1371
0.6-0.7	189
0.7-0.8	1
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	0.7336	NPC39092
Remote Similarity	0.6977	NPC315822
Remote Similarity	0.6932	NPC471614
Remote Similarity	0.692	NPC242923
Remote Similarity	0.6898	NPC41982
Remote Similarity	0.6861	NPC150447
Remote Similarity	0.6854	NPC316756
Remote Similarity	0.6806	NPC141053
Remote Similarity	0.6794	NPC160666
Remote Similarity	0.6732	NPC308906
Remote Similarity	0.6718	NPC314954
Remote Similarity	0.6705	NPC153467
Remote Similarity	0.6667	NPC267928
Remote Similarity	0.6642	NPC30540
Remote Similarity	0.6601	NPC287208
Remote Similarity	0.6586	NPC19872
Remote Similarity	0.6579	NPC469554
Remote Similarity	0.6566	NPC115595
Remote Similarity	0.6565	NPC130570
Remote Similarity	0.6562	NPC471603
Remote Similarity	0.6553	NPC187145
Remote Similarity	0.6545	NPC84853
Remote Similarity	0.6535	NPC82548
Remote Similarity	0.652	NPC176538
Remote Similarity	0.6517	NPC101543
Remote Similarity	0.6507	NPC171393
Remote Similarity	0.6507	NPC295452
Remote Similarity	0.6493	NPC180504
Remote Similarity	0.6486	NPC26543
Remote Similarity	0.6484	NPC477806
Remote Similarity	0.6484	NPC477796
Remote Similarity	0.6484	NPC477805
Remote Similarity	0.6484	NPC477795
Remote Similarity	0.648	NPC187558
Remote Similarity	0.6475	NPC74382
Remote Similarity	0.6475	NPC206251
Remote Similarity	0.6462	NPC56271
Remote Similarity	0.6423	NPC134079
Remote Similarity	0.6412	NPC250178
Remote Similarity	0.6409	NPC476287
Remote Similarity	0.6395	NPC208284
Remote Similarity	0.6386	NPC280638
Remote Similarity	0.6381	NPC174672
Remote Similarity	0.6378	NPC475774
Remote Similarity	0.6378	NPC245816
Remote Similarity	0.6378	NPC476138
Remote Similarity	0.6373	NPC477633
Remote Similarity	0.6371	NPC26679
Remote Similarity	0.6364	NPC17305
Remote Similarity	0.6364	NPC469308
Remote Similarity	0.636	NPC28945
Remote Similarity	0.6357	NPC167860
Remote Similarity	0.6357	NPC123976
Remote Similarity	0.6341	NPC472434
Remote Similarity	0.6336	NPC12100
Remote Similarity	0.6318	NPC174758
Remote Similarity	0.6308	NPC478030
Remote Similarity	0.6308	NPC94157
Remote Similarity	0.63	NPC285343
Remote Similarity	0.6299	NPC232727
Remote Similarity	0.6298	NPC274982
Remote Similarity	0.6296	NPC168486
Remote Similarity	0.6296	NPC222592
Remote Similarity	0.6293	NPC5145
Remote Similarity	0.6288	NPC213530
Remote Similarity	0.6288	NPC193267
Remote Similarity	0.6287	NPC24802
Remote Similarity	0.6285	NPC18487
Remote Similarity	0.6282	NPC228206
Remote Similarity	0.628	NPC198673
Remote Similarity	0.6279	NPC476465
Remote Similarity	0.6272	NPC314056
Remote Similarity	0.6268	NPC74619
Remote Similarity	0.6264	NPC295228
Remote Similarity	0.6255	NPC185782
Remote Similarity	0.625	NPC220852
Remote Similarity	0.625	NPC224327
Remote Similarity	0.6245	NPC168911
Remote Similarity	0.6233	NPC478012
Remote Similarity	0.6233	NPC478011
Remote Similarity	0.6232	NPC81175
Remote Similarity	0.6226	NPC257511
Remote Similarity	0.6226	NPC475070
Remote Similarity	0.6226	NPC285558
Remote Similarity	0.6212	NPC477634
Remote Similarity	0.6212	NPC314176
Remote Similarity	0.6212	NPC304926
Remote Similarity	0.6212	NPC476041
Remote Similarity	0.6211	NPC472436
Remote Similarity	0.6208	NPC103687
Remote Similarity	0.6208	NPC132631
Remote Similarity	0.6207	NPC478013
Remote Similarity	0.6203	NPC132642
Remote Similarity	0.62	NPC92111
Remote Similarity	0.6198	NPC317054
Remote Similarity	0.6196	NPC315957
Remote Similarity	0.6196	NPC121772
Remote Similarity	0.6192	NPC472067
Remote Similarity	0.6192	NPC472031
Remote Similarity	0.6192	NPC472066
Remote Similarity	0.619	NPC63279
Remote Similarity	0.619	NPC470889
Remote Similarity	0.6187	NPC315411
Remote Similarity	0.6187	NPC223427
Remote Similarity	0.6185	NPC6215
Remote Similarity	0.6185	NPC110151
Remote Similarity	0.6181	NPC239954
Remote Similarity	0.618	NPC310118
Remote Similarity	0.6179	NPC472068
Remote Similarity	0.6179	NPC471891
Remote Similarity	0.6176	NPC475253
Remote Similarity	0.6174	NPC170114
Remote Similarity	0.6168	NPC297642
Remote Similarity	0.6163	NPC470500
Remote Similarity	0.616	NPC282247
Remote Similarity	0.616	NPC76748
Remote Similarity	0.6159	NPC101350
Remote Similarity	0.6154	NPC284678
Remote Similarity	0.6151	NPC307963
Remote Similarity	0.6146	NPC315061
Remote Similarity	0.6142	NPC477533
Remote Similarity	0.6142	NPC77022
Remote Similarity	0.6141	NPC476518
Remote Similarity	0.614	NPC53534
Remote Similarity	0.6136	NPC470549
Remote Similarity	0.6127	NPC314882
Remote Similarity	0.6125	NPC107160
Remote Similarity	0.6125	NPC323244
Remote Similarity	0.6125	NPC157931
Remote Similarity	0.6125	NPC152620
Remote Similarity	0.6125	NPC257851
Remote Similarity	0.6123	NPC235685
Remote Similarity	0.612	NPC296527
Remote Similarity	0.6119	NPC216221
Remote Similarity	0.6116	NPC121658
Remote Similarity	0.6116	NPC14651
Remote Similarity	0.6113	NPC470799
Remote Similarity	0.6113	NPC8022
Remote Similarity	0.6111	NPC324149
Remote Similarity	0.6107	NPC290689
Remote Similarity	0.6107	NPC113369
Remote Similarity	0.6105	NPC472435
Remote Similarity	0.6098	NPC478006
Remote Similarity	0.609	NPC173344
Remote Similarity	0.6073	NPC266551
Remote Similarity	0.6073	NPC161887
Remote Similarity	0.6069	NPC469589
Remote Similarity	0.6067	NPC149014
Remote Similarity	0.6067	NPC467439
Remote Similarity	0.6064	NPC20249
Remote Similarity	0.6062	NPC478010
Remote Similarity	0.6062	NPC478009
Remote Similarity	0.6059	NPC60621
Remote Similarity	0.6058	NPC21461
Remote Similarity	0.6057	NPC99891
Remote Similarity	0.6056	NPC472289
Remote Similarity	0.6053	NPC472027
Remote Similarity	0.6043	NPC41679
Remote Similarity	0.604	NPC472789
Remote Similarity	0.6039	NPC251090
Remote Similarity	0.6038	NPC471080
Remote Similarity	0.6038	NPC469592
Remote Similarity	0.6038	NPC264166
Remote Similarity	0.6038	NPC274291
Remote Similarity	0.6038	NPC47059
Remote Similarity	0.6038	NPC118832
Remote Similarity	0.6038	NPC165349
Remote Similarity	0.6038	NPC329708
Remote Similarity	0.6038	NPC266931
Remote Similarity	0.6036	NPC473186
Remote Similarity	0.6036	NPC196718
Remote Similarity	0.6036	NPC328924
Remote Similarity	0.6035	NPC153400
Remote Similarity	0.6029	NPC227908
Remote Similarity	0.6027	NPC315467
Remote Similarity	0.6023	NPC211813
Remote Similarity	0.6022	NPC69843
Remote Similarity	0.6022	NPC477861
Remote Similarity	0.6022	NPC323969
Remote Similarity	0.6008	NPC219963
Remote Similarity	0.6007	NPC314774
Remote Similarity	0.6007	NPC469594
Remote Similarity	0.6007	NPC315126
Remote Similarity	0.6007	NPC63109
Remote Similarity	0.6007	NPC473185
Remote Similarity	0.6	NPC472098
Remote Similarity	0.6	NPC474877
Remote Similarity	0.6	NPC260434
Remote Similarity	0.6	NPC475859
Remote Similarity	0.6	NPC475969
Remote Similarity	0.5993	NPC19170
Remote Similarity	0.5993	NPC288349
Remote Similarity	0.5993	NPC325976
Remote Similarity	0.5993	NPC39370
Remote Similarity	0.5993	NPC125597
Remote Similarity	0.5992	NPC212213
Remote Similarity	0.5992	NPC188104
Remote Similarity	0.5986	NPC63971
Remote Similarity	0.5986	NPC91868
Remote Similarity	0.5985	NPC292958

Drug Structure

NPD7226 OpenBabel08211711362D 44 47 0 0 0 0 0 0 0 0999 V2000 6.1326 -4.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -4.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -5.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 0.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1729 1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 -0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4787 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9160 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7571 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 3.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 1.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 2.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 3.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 -2.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 3.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 -3.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 2.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.2045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -2.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 0.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 2.1638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 -2.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7081 -0.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 3.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -3.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 3.7465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -4.0036 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1326 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -3.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 19 2 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 37 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 20 30 1 0 0 0 0 21 38 1 0 0 0 0 22 31 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 40 1 0 0 0 0 25 29 1 0 0 0 0 25 39 1 0 0 0 0 26 32 2 3 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 27 36 2 0 0 0 0 28 31 2 0 0 0 0 28 35 1 0 0 0 0 28 40 1 0 0 0 0 30 43 1 0 0 0 0 33 39 1 0 0 0 0 33 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	560.22
ALogP	0.4556
MLogP	3.44
XLogP	4.215
HDA	7
HBD	2
Rotatable Bonds	12
TPSA	129.96
RO5 Violation	0