NPASS drugs

Drug Information

Drug ID:	NPD7423
Drug Name:	Bafetinib
Molecular Formula:	C30H31F3N8O
Canonical SMILES:	CN([C@H]1CCN(C1)Cc1ccc(cc1C(F)(F)F)C(=Nc1ccc(c(c1)Nc1nccc(n1)c1cncnc1)C)O)C
Standard InCHI:	InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
Standard InCHIKey:	ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7423

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	543
0.1-0.2	4019
0.2-0.3	10662
0.3-0.4	11110
0.4-0.5	2186
0.5-0.6	1411
0.6-0.7	917
0.7-0.8	42
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	0.7635	NPC254762
Intermediate Similarity	0.7578	NPC132631
Intermediate Similarity	0.7578	NPC103687
Intermediate Similarity	0.7568	NPC130570
Intermediate Similarity	0.7512	NPC472289
Intermediate Similarity	0.7431	NPC471603
Intermediate Similarity	0.7393	NPC265576
Intermediate Similarity	0.7327	NPC477111
Intermediate Similarity	0.7269	NPC475070
Intermediate Similarity	0.7269	NPC2497
Intermediate Similarity	0.7235	NPC477113
Intermediate Similarity	0.7225	NPC95783
Intermediate Similarity	0.7184	NPC48938
Intermediate Similarity	0.7164	NPC164664
Intermediate Similarity	0.7161	NPC39092
Intermediate Similarity	0.7156	NPC475288
Intermediate Similarity	0.7156	NPC324149
Intermediate Similarity	0.7143	NPC476041
Intermediate Similarity	0.7143	NPC304926
Intermediate Similarity	0.7143	NPC317054
Intermediate Similarity	0.7123	NPC473362
Intermediate Similarity	0.7123	NPC166492
Intermediate Similarity	0.7121	NPC215584
Intermediate Similarity	0.7121	NPC44773
Intermediate Similarity	0.7115	NPC15102
Intermediate Similarity	0.7108	NPC150048
Intermediate Similarity	0.7108	NPC203754
Intermediate Similarity	0.7103	NPC229332
Intermediate Similarity	0.71	NPC116622
Intermediate Similarity	0.7094	NPC208060
Intermediate Similarity	0.7091	NPC314957
Intermediate Similarity	0.7085	NPC282247
Intermediate Similarity	0.7053	NPC477891
Intermediate Similarity	0.7039	NPC215795
Intermediate Similarity	0.7039	NPC176199
Intermediate Similarity	0.7035	NPC131718
Intermediate Similarity	0.7017	NPC171393
Intermediate Similarity	0.7017	NPC295452
Intermediate Similarity	0.701	NPC313791
Intermediate Similarity	0.7009	NPC195314
Intermediate Similarity	0.7009	NPC133366
Intermediate Similarity	0.7	NPC474707
Remote Similarity	0.6996	NPC208284
Remote Similarity	0.6995	NPC194411
Remote Similarity	0.699	NPC59269
Remote Similarity	0.6986	NPC472294
Remote Similarity	0.698	NPC49217
Remote Similarity	0.6967	NPC204565
Remote Similarity	0.6967	NPC317030
Remote Similarity	0.6963	NPC474177
Remote Similarity	0.6961	NPC476686
Remote Similarity	0.6961	NPC105758
Remote Similarity	0.6961	NPC476688
Remote Similarity	0.6947	NPC477110
Remote Similarity	0.6946	NPC63751
Remote Similarity	0.6946	NPC278874
Remote Similarity	0.694	NPC6215
Remote Similarity	0.6934	NPC65215
Remote Similarity	0.6934	NPC173028
Remote Similarity	0.6926	NPC313884
Remote Similarity	0.6926	NPC98371
Remote Similarity	0.6919	NPC476219
Remote Similarity	0.6915	NPC470203
Remote Similarity	0.6908	NPC151939
Remote Similarity	0.6905	NPC284678
Remote Similarity	0.6903	NPC250835
Remote Similarity	0.69	NPC92796
Remote Similarity	0.69	NPC135141
Remote Similarity	0.69	NPC56765
Remote Similarity	0.6893	NPC37423
Remote Similarity	0.6893	NPC275305
Remote Similarity	0.689	NPC144114
Remote Similarity	0.689	NPC233936
Remote Similarity	0.6881	NPC102423
Remote Similarity	0.6878	NPC470505
Remote Similarity	0.6878	NPC470500
Remote Similarity	0.6875	NPC475422
Remote Similarity	0.687	NPC216221
Remote Similarity	0.6869	NPC469765
Remote Similarity	0.6869	NPC469786
Remote Similarity	0.6869	NPC73952
Remote Similarity	0.6869	NPC469760
Remote Similarity	0.6869	NPC469763
Remote Similarity	0.6869	NPC259644
Remote Similarity	0.6869	NPC25008
Remote Similarity	0.6866	NPC470204
Remote Similarity	0.6863	NPC201700
Remote Similarity	0.6863	NPC317430
Remote Similarity	0.6861	NPC87755
Remote Similarity	0.686	NPC280852
Remote Similarity	0.6857	NPC19679
Remote Similarity	0.6853	NPC40070
Remote Similarity	0.6845	NPC472123
Remote Similarity	0.6834	NPC80597
Remote Similarity	0.6834	NPC75540
Remote Similarity	0.6834	NPC70922
Remote Similarity	0.6834	NPC211572
Remote Similarity	0.6834	NPC212376
Remote Similarity	0.6832	NPC224632
Remote Similarity	0.6827	NPC68354
Remote Similarity	0.6826	NPC77022
Remote Similarity	0.682	NPC30540
Remote Similarity	0.6818	NPC470233
Remote Similarity	0.6814	NPC474561
Remote Similarity	0.6814	NPC49954
Remote Similarity	0.6814	NPC160105
Remote Similarity	0.6812	NPC473310
Remote Similarity	0.6809	NPC69843
Remote Similarity	0.6806	NPC329541
Remote Similarity	0.68	NPC5145
Remote Similarity	0.6798	NPC90723
Remote Similarity	0.6798	NPC476118
Remote Similarity	0.6798	NPC194640
Remote Similarity	0.6798	NPC251936
Remote Similarity	0.6797	NPC471506
Remote Similarity	0.6796	NPC201634
Remote Similarity	0.6794	NPC232340
Remote Similarity	0.6792	NPC477861
Remote Similarity	0.6783	NPC213530
Remote Similarity	0.6783	NPC193267
Remote Similarity	0.678	NPC476451
Remote Similarity	0.677	NPC54981
Remote Similarity	0.6769	NPC469727
Remote Similarity	0.6768	NPC105818
Remote Similarity	0.6768	NPC24678
Remote Similarity	0.6767	NPC162748
Remote Similarity	0.6763	NPC314603
Remote Similarity	0.6763	NPC34508
Remote Similarity	0.6762	NPC300688
Remote Similarity	0.6761	NPC171171
Remote Similarity	0.6761	NPC94752
Remote Similarity	0.6759	NPC99666
Remote Similarity	0.6758	NPC474916
Remote Similarity	0.6756	NPC476116
Remote Similarity	0.6749	NPC282231
Remote Similarity	0.6749	NPC225018
Remote Similarity	0.6746	NPC326575
Remote Similarity	0.6742	NPC469308
Remote Similarity	0.674	NPC6865
Remote Similarity	0.674	NPC153980
Remote Similarity	0.674	NPC193370
Remote Similarity	0.6739	NPC149014
Remote Similarity	0.6736	NPC295228
Remote Similarity	0.6733	NPC206819
Remote Similarity	0.6733	NPC318065
Remote Similarity	0.6732	NPC98187
Remote Similarity	0.6727	NPC476167
Remote Similarity	0.6727	NPC32200
Remote Similarity	0.6726	NPC167860
Remote Similarity	0.6726	NPC123976
Remote Similarity	0.6725	NPC183407
Remote Similarity	0.6724	NPC473317
Remote Similarity	0.6716	NPC469785
Remote Similarity	0.6716	NPC317105
Remote Similarity	0.6716	NPC97367
Remote Similarity	0.6716	NPC311276
Remote Similarity	0.6712	NPC328318
Remote Similarity	0.6712	NPC328596
Remote Similarity	0.6711	NPC473757
Remote Similarity	0.67	NPC122141
Remote Similarity	0.67	NPC279918
Remote Similarity	0.67	NPC325903
Remote Similarity	0.6698	NPC472110
Remote Similarity	0.6698	NPC472109
Remote Similarity	0.6697	NPC23420
Remote Similarity	0.6697	NPC106771
Remote Similarity	0.6697	NPC249040
Remote Similarity	0.6697	NPC303820
Remote Similarity	0.6697	NPC205254
Remote Similarity	0.6696	NPC124636
Remote Similarity	0.6696	NPC72956
Remote Similarity	0.6696	NPC173344
Remote Similarity	0.6695	NPC156003
Remote Similarity	0.6683	NPC471294
Remote Similarity	0.6683	NPC129721
Remote Similarity	0.6683	NPC469762
Remote Similarity	0.6682	NPC477166
Remote Similarity	0.6682	NPC16659
Remote Similarity	0.6682	NPC212213
Remote Similarity	0.6682	NPC192315
Remote Similarity	0.6682	NPC304187
Remote Similarity	0.6682	NPC473342
Remote Similarity	0.6682	NPC477167
Remote Similarity	0.668	NPC63109
Remote Similarity	0.668	NPC41679
Remote Similarity	0.6667	NPC475935
Remote Similarity	0.6667	NPC242209
Remote Similarity	0.6667	NPC476297
Remote Similarity	0.6667	NPC204717
Remote Similarity	0.6667	NPC94211
Remote Similarity	0.6667	NPC52909
Remote Similarity	0.6653	NPC476492
Remote Similarity	0.6652	NPC285558
Remote Similarity	0.6651	NPC329688
Remote Similarity	0.6651	NPC189812
Remote Similarity	0.665	NPC314372
Remote Similarity	0.665	NPC159856
Remote Similarity	0.6639	NPC184225
Remote Similarity	0.6638	NPC125597
Remote Similarity	0.6638	NPC475602

Drug Structure

NPD7423 OpenBabel08211712022D 44 48 0 0 1 0 0 0 0 0999 V2000 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3413 -7.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7426 -6.2433 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 6.9282 -1.0000 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 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 8.1603 -5.5388 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 7.8512 -4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 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 -2.5981 0.5000 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 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4693 -4.5878 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 2.5981 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 7.7942 -2.5000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.5388 0.0000 C 0 0 1 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 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 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 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 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 5.1962 -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 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7480 -6.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 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 1.7321 -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 19 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 7 2 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 36 1 0 0 0 0 11 41 1 0 0 0 0 12 20 2 0 0 0 0 12 25 1 0 0 0 0 13 23 2 0 0 0 0 13 27 1 0 0 0 0 14 22 2 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 35 2 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 18 34 2 0 0 0 0 18 35 1 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 37 1 0 0 0 0 24 40 1 1 0 0 0 25 30 1 0 0 0 0 26 38 2 0 0 0 0 27 39 1 0 0 0 0 28 37 2 3 0 0 0 28 42 1 0 0 0 0 29 36 2 0 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 39 43 1 0 0 0 0 42 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002112
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11387605
ChEBI
CAS Number

Drug Properties

Molecular Weight	576.26
ALogP	1.1655
MLogP	3.44
XLogP	5.43
HDA	9
HBD	2
Rotatable Bonds	16
TPSA	102.66
RO5 Violation	1