NPASS drugs

Drug Information

Drug ID:	NPD6455
Drug Name:	Lestaurtinib
Molecular Formula:	C26H21N3O4
Canonical SMILES:	OC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3c4n2c2ccccc2c4c2c(c3c3c1cccc3)CN=C2O
Standard InCHI:	InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
Standard InCHIKey:	UIARLYUEJFELEN-LROUJFHJSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6455

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	371
0.1-0.2	1671
0.2-0.3	8726
0.3-0.4	13031
0.4-0.5	4092
0.5-0.6	1896
0.6-0.7	1043
0.7-0.8	54
0.8-0.85	2
0.85-0.9	0
0.9-0.95	4
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
High Similarity	0.9279	NPC94428
High Similarity	0.9279	NPC263937
High Similarity	0.9078	NPC98371
High Similarity	0.9078	NPC313884
Intermediate Similarity	0.8348	NPC107836
Intermediate Similarity	0.8209	NPC195314
Intermediate Similarity	0.785	NPC294620
Intermediate Similarity	0.7773	NPC1203
Intermediate Similarity	0.7763	NPC472207
Intermediate Similarity	0.7683	NPC279589
Intermediate Similarity	0.7652	NPC45048
Intermediate Similarity	0.7549	NPC62510
Intermediate Similarity	0.7548	NPC473178
Intermediate Similarity	0.7489	NPC31700
Intermediate Similarity	0.7453	NPC32200
Intermediate Similarity	0.7402	NPC472842
Intermediate Similarity	0.7378	NPC469312
Intermediate Similarity	0.7378	NPC41318
Intermediate Similarity	0.7376	NPC56618
Intermediate Similarity	0.7333	NPC471506
Intermediate Similarity	0.7325	NPC183426
Intermediate Similarity	0.7317	NPC314394
Intermediate Similarity	0.7314	NPC472843
Intermediate Similarity	0.7308	NPC473177
Intermediate Similarity	0.7289	NPC132642
Intermediate Similarity	0.7281	NPC227908
Intermediate Similarity	0.7265	NPC473565
Intermediate Similarity	0.7254	NPC472846
Intermediate Similarity	0.7249	NPC476492
Intermediate Similarity	0.7228	NPC158129
Intermediate Similarity	0.7227	NPC469589
Intermediate Similarity	0.722	NPC133261
Intermediate Similarity	0.7198	NPC132329
Intermediate Similarity	0.7198	NPC472444
Intermediate Similarity	0.7156	NPC477135
Intermediate Similarity	0.7136	NPC472443
Intermediate Similarity	0.7131	NPC81175
Intermediate Similarity	0.7129	NPC473189
Intermediate Similarity	0.7122	NPC24594
Intermediate Similarity	0.7122	NPC472122
Intermediate Similarity	0.7115	NPC19679
Intermediate Similarity	0.7104	NPC314957
Intermediate Similarity	0.7095	NPC471564
Intermediate Similarity	0.7087	NPC211997
Intermediate Similarity	0.7078	NPC476493
Intermediate Similarity	0.707	NPC205403
Intermediate Similarity	0.7061	NPC86078
Intermediate Similarity	0.7053	NPC270009
Intermediate Similarity	0.7042	NPC160898
Intermediate Similarity	0.704	NPC5145
Intermediate Similarity	0.704	NPC475422
Intermediate Similarity	0.7039	NPC134586
Intermediate Similarity	0.7039	NPC472844
Intermediate Similarity	0.7028	NPC46413
Intermediate Similarity	0.7019	NPC187827
Intermediate Similarity	0.7019	NPC472105
Intermediate Similarity	0.7014	NPC475841
Intermediate Similarity	0.7014	NPC474145
Intermediate Similarity	0.7005	NPC102008
Intermediate Similarity	0.7005	NPC326575
Remote Similarity	0.6995	NPC95783
Remote Similarity	0.6978	NPC94157
Remote Similarity	0.6974	NPC469594
Remote Similarity	0.6967	NPC476319
Remote Similarity	0.6959	NPC474188
Remote Similarity	0.6953	NPC473185
Remote Similarity	0.6952	NPC472109
Remote Similarity	0.6952	NPC472110
Remote Similarity	0.6952	NPC48938
Remote Similarity	0.6951	NPC87755
Remote Similarity	0.6947	NPC469592
Remote Similarity	0.6947	NPC478074
Remote Similarity	0.6947	NPC471080
Remote Similarity	0.6946	NPC471583
Remote Similarity	0.6946	NPC471782
Remote Similarity	0.6933	NPC473183
Remote Similarity	0.6927	NPC212213
Remote Similarity	0.6927	NPC149708
Remote Similarity	0.6923	NPC252251
Remote Similarity	0.6923	NPC253580
Remote Similarity	0.692	NPC473184
Remote Similarity	0.6913	NPC477533
Remote Similarity	0.6911	NPC131273
Remote Similarity	0.6911	NPC473441
Remote Similarity	0.6908	NPC329688
Remote Similarity	0.6908	NPC189812
Remote Similarity	0.6908	NPC472586
Remote Similarity	0.6904	NPC278540
Remote Similarity	0.6903	NPC475778
Remote Similarity	0.6901	NPC311451
Remote Similarity	0.6901	NPC284141
Remote Similarity	0.6892	NPC314648
Remote Similarity	0.688	NPC470126
Remote Similarity	0.6878	NPC193761
Remote Similarity	0.6864	NPC477531
Remote Similarity	0.6862	NPC285343
Remote Similarity	0.6861	NPC472111
Remote Similarity	0.686	NPC472845
Remote Similarity	0.686	NPC34508
Remote Similarity	0.6851	NPC33949
Remote Similarity	0.6847	NPC475774
Remote Similarity	0.6838	NPC202503
Remote Similarity	0.683	NPC166492
Remote Similarity	0.683	NPC473362
Remote Similarity	0.6828	NPC473180
Remote Similarity	0.6822	NPC209174
Remote Similarity	0.6818	NPC288445
Remote Similarity	0.6816	NPC470500
Remote Similarity	0.6816	NPC475070
Remote Similarity	0.6814	NPC126066
Remote Similarity	0.6814	NPC234999
Remote Similarity	0.6812	NPC472027
Remote Similarity	0.681	NPC477532
Remote Similarity	0.6808	NPC15102
Remote Similarity	0.6807	NPC473182
Remote Similarity	0.6805	NPC477861
Remote Similarity	0.6798	NPC473757
Remote Similarity	0.6792	NPC28945
Remote Similarity	0.6792	NPC472108
Remote Similarity	0.6792	NPC139291
Remote Similarity	0.6791	NPC246700
Remote Similarity	0.6791	NPC128751
Remote Similarity	0.6784	NPC208284
Remote Similarity	0.6783	NPC312645
Remote Similarity	0.6783	NPC472285
Remote Similarity	0.6781	NPC162748
Remote Similarity	0.6779	NPC313791
Remote Similarity	0.6777	NPC217554
Remote Similarity	0.6777	NPC15840
Remote Similarity	0.6776	NPC471891
Remote Similarity	0.6773	NPC239954
Remote Similarity	0.6763	NPC280548
Remote Similarity	0.6763	NPC11408
Remote Similarity	0.6761	NPC472294
Remote Similarity	0.6759	NPC469497
Remote Similarity	0.6759	NPC106833
Remote Similarity	0.6758	NPC231342
Remote Similarity	0.6756	NPC314297
Remote Similarity	0.6756	NPC53344
Remote Similarity	0.6756	NPC315545
Remote Similarity	0.6743	NPC279401
Remote Similarity	0.6743	NPC198673
Remote Similarity	0.6743	NPC79293
Remote Similarity	0.6741	NPC470505
Remote Similarity	0.674	NPC314834
Remote Similarity	0.674	NPC199667
Remote Similarity	0.6739	NPC251936
Remote Similarity	0.6737	NPC6215
Remote Similarity	0.6737	NPC470873
Remote Similarity	0.6737	NPC110151
Remote Similarity	0.6736	NPC220852
Remote Similarity	0.6732	NPC476118
Remote Similarity	0.6731	NPC126492
Remote Similarity	0.6729	NPC188387
Remote Similarity	0.6729	NPC163421
Remote Similarity	0.6727	NPC153042
Remote Similarity	0.6727	NPC229332
Remote Similarity	0.6726	NPC470931
Remote Similarity	0.6726	NPC61637
Remote Similarity	0.6724	NPC475476
Remote Similarity	0.6724	NPC242446
Remote Similarity	0.6723	NPC476818
Remote Similarity	0.6723	NPC475253
Remote Similarity	0.6716	NPC81229
Remote Similarity	0.6716	NPC255229
Remote Similarity	0.6715	NPC317430
Remote Similarity	0.6714	NPC121903
Remote Similarity	0.6714	NPC472104
Remote Similarity	0.6714	NPC203754
Remote Similarity	0.6714	NPC150048
Remote Similarity	0.6712	NPC249040
Remote Similarity	0.6711	NPC314855
Remote Similarity	0.6711	NPC315638
Remote Similarity	0.6711	NPC313796
Remote Similarity	0.6711	NPC476106
Remote Similarity	0.6711	NPC313345
Remote Similarity	0.671	NPC476041
Remote Similarity	0.671	NPC314552
Remote Similarity	0.671	NPC304926
Remote Similarity	0.6699	NPC471294
Remote Similarity	0.6699	NPC470508
Remote Similarity	0.6698	NPC478032
Remote Similarity	0.6698	NPC314573
Remote Similarity	0.6697	NPC168911
Remote Similarity	0.6696	NPC473181
Remote Similarity	0.6696	NPC223427
Remote Similarity	0.6696	NPC250835
Remote Similarity	0.6696	NPC476116
Remote Similarity	0.6696	NPC473650
Remote Similarity	0.6696	NPC160527
Remote Similarity	0.6696	NPC469743
Remote Similarity	0.6696	NPC478157
Remote Similarity	0.6682	NPC472119
Remote Similarity	0.6682	NPC284678
Remote Similarity	0.6681	NPC471634
Remote Similarity	0.6681	NPC473806
Remote Similarity	0.6681	NPC204446
Remote Similarity	0.6681	NPC244741
Remote Similarity	0.668	NPC94541
Remote Similarity	0.668	NPC470843

Drug Structure

NPD6455 OpenBabel08211710072D 36 43 0 0 1 0 0 0 0 0999 V2000 1.3489 -0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 -0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -0.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 0.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6058 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 2.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 3.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1472 -0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8641 3.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 0.9409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.3898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 -0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 3.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -1.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -1.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 4.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -1.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 10 1 6 0 0 0 18 28 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 31 1 0 0 0 0 25 26 1 6 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 12 1 1 0 0 0 26 32 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001395
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	126565
ChEBI
CAS Number

Drug Properties

Molecular Weight	439.15
ALogP	-1.7003
MLogP	3.55
XLogP	3.466
HDA	7
HBD	3
Rotatable Bonds	5
TPSA	92.14
RO5 Violation	0