NPASS drugs

Drug Information

Drug ID:	NPD6453
Drug Name:	Altiratinib
Molecular Formula:	C26H21F3N4O4
Canonical SMILES:	Fc1ccc(cc1)NC(=O)C1(CC1)C(=O)Nc1cc(F)c(cc1F)Oc1ccnc(c1)N=C(C1CC1)O
Standard InCHI:	InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
Standard InCHIKey:	GNNDEPIMDAZHRQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6453

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	350
0.1-0.2	3838
0.2-0.3	9223
0.3-0.4	11392
0.4-0.5	3810
0.5-0.6	1959
0.6-0.7	318
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	0.6802	NPC315257
Remote Similarity	0.6749	NPC56271
Remote Similarity	0.6731	NPC161887
Remote Similarity	0.6634	NPC121658
Remote Similarity	0.6634	NPC14651
Remote Similarity	0.6622	NPC242923
Remote Similarity	0.6595	NPC130570
Remote Similarity	0.6593	NPC471603
Remote Similarity	0.6585	NPC476518
Remote Similarity	0.6574	NPC307963
Remote Similarity	0.6574	NPC289786
Remote Similarity	0.6571	NPC219963
Remote Similarity	0.6571	NPC266551
Remote Similarity	0.6545	NPC315957
Remote Similarity	0.652	NPC471178
Remote Similarity	0.6502	NPC471177
Remote Similarity	0.6502	NPC274291
Remote Similarity	0.6502	NPC264166
Remote Similarity	0.6502	NPC59779
Remote Similarity	0.6502	NPC47059
Remote Similarity	0.6502	NPC118832
Remote Similarity	0.6502	NPC285558
Remote Similarity	0.6502	NPC177404
Remote Similarity	0.6502	NPC165349
Remote Similarity	0.6502	NPC124542
Remote Similarity	0.6502	NPC329708
Remote Similarity	0.6491	NPC266931
Remote Similarity	0.6452	NPC133140
Remote Similarity	0.6452	NPC195268
Remote Similarity	0.6442	NPC111624
Remote Similarity	0.6441	NPC157931
Remote Similarity	0.6441	NPC187145
Remote Similarity	0.6438	NPC251090
Remote Similarity	0.6438	NPC60621
Remote Similarity	0.6435	NPC76748
Remote Similarity	0.6432	NPC471304
Remote Similarity	0.6423	NPC161801
Remote Similarity	0.6422	NPC213530
Remote Similarity	0.6422	NPC193267
Remote Similarity	0.6416	NPC82548
Remote Similarity	0.6416	NPC287208
Remote Similarity	0.6416	NPC476465
Remote Similarity	0.6406	NPC92111
Remote Similarity	0.6404	NPC208284
Remote Similarity	0.6396	NPC19872
Remote Similarity	0.6396	NPC176538
Remote Similarity	0.6389	NPC296527
Remote Similarity	0.6388	NPC174672
Remote Similarity	0.6379	NPC475816
Remote Similarity	0.6379	NPC96321
Remote Similarity	0.6379	NPC471614
Remote Similarity	0.6376	NPC112206
Remote Similarity	0.6376	NPC99666
Remote Similarity	0.6376	NPC202605
Remote Similarity	0.6373	NPC25899
Remote Similarity	0.6373	NPC285635
Remote Similarity	0.6372	NPC193238
Remote Similarity	0.6368	NPC310118
Remote Similarity	0.6367	NPC316224
Remote Similarity	0.6367	NPC316756
Remote Similarity	0.6364	NPC288349
Remote Similarity	0.6364	NPC473053
Remote Similarity	0.6356	NPC16452
Remote Similarity	0.6356	NPC476581
Remote Similarity	0.6356	NPC36229
Remote Similarity	0.6355	NPC26850
Remote Similarity	0.6352	NPC168209
Remote Similarity	0.6352	NPC308906
Remote Similarity	0.6345	NPC66777
Remote Similarity	0.6345	NPC471762
Remote Similarity	0.6345	NPC311906
Remote Similarity	0.6341	NPC48192
Remote Similarity	0.6341	NPC78609
Remote Similarity	0.6336	NPC469727
Remote Similarity	0.6335	NPC156704
Remote Similarity	0.6333	NPC102593
Remote Similarity	0.6333	NPC474192
Remote Similarity	0.6333	NPC196718
Remote Similarity	0.6333	NPC475720
Remote Similarity	0.6329	NPC319232
Remote Similarity	0.6329	NPC24370
Remote Similarity	0.6326	NPC20249
Remote Similarity	0.6316	NPC174758
Remote Similarity	0.6313	NPC110741
Remote Similarity	0.6309	NPC197141
Remote Similarity	0.6309	NPC473822
Remote Similarity	0.6307	NPC141053
Remote Similarity	0.6303	NPC257851
Remote Similarity	0.6303	NPC110151
Remote Similarity	0.6295	NPC232727
Remote Similarity	0.6293	NPC170114
Remote Similarity	0.6288	NPC123976
Remote Similarity	0.6288	NPC11464
Remote Similarity	0.6288	NPC167860
Remote Similarity	0.6288	NPC290689
Remote Similarity	0.6287	NPC125597
Remote Similarity	0.6283	NPC475070
Remote Similarity	0.6278	NPC476582
Remote Similarity	0.6278	NPC4071
Remote Similarity	0.6278	NPC476578
Remote Similarity	0.6274	NPC283152
Remote Similarity	0.6273	NPC226202
Remote Similarity	0.6272	NPC477111
Remote Similarity	0.6271	NPC175150
Remote Similarity	0.6271	NPC243633
Remote Similarity	0.6267	NPC206251
Remote Similarity	0.6267	NPC66083
Remote Similarity	0.6267	NPC74382
Remote Similarity	0.6262	NPC118776
Remote Similarity	0.6262	NPC144114
Remote Similarity	0.6262	NPC470474
Remote Similarity	0.6261	NPC77555
Remote Similarity	0.6261	NPC103687
Remote Similarity	0.6261	NPC267928
Remote Similarity	0.6261	NPC132631
Remote Similarity	0.626	NPC295452
Remote Similarity	0.626	NPC171393
Remote Similarity	0.625	NPC115595
Remote Similarity	0.625	NPC470549
Remote Similarity	0.6239	NPC472289
Remote Similarity	0.6239	NPC473041
Remote Similarity	0.6238	NPC258773
Remote Similarity	0.6235	NPC75179
Remote Similarity	0.6234	NPC316981
Remote Similarity	0.6232	NPC473057
Remote Similarity	0.6229	NPC473317
Remote Similarity	0.6228	NPC316403
Remote Similarity	0.6228	NPC243850
Remote Similarity	0.6227	NPC324149
Remote Similarity	0.6226	NPC288943
Remote Similarity	0.6224	NPC160666
Remote Similarity	0.6222	NPC31930
Remote Similarity	0.622	NPC99891
Remote Similarity	0.6218	NPC473449
Remote Similarity	0.6217	NPC5145
Remote Similarity	0.6217	NPC309845
Remote Similarity	0.6216	NPC13880
Remote Similarity	0.6216	NPC242209
Remote Similarity	0.6215	NPC271792
Remote Similarity	0.621	NPC472434
Remote Similarity	0.6208	NPC314954
Remote Similarity	0.6207	NPC478074
Remote Similarity	0.6207	NPC26872
Remote Similarity	0.6207	NPC476287
Remote Similarity	0.6207	NPC236668
Remote Similarity	0.6205	NPC187558
Remote Similarity	0.6201	NPC475910
Remote Similarity	0.6199	NPC84853
Remote Similarity	0.6195	NPC211813
Remote Similarity	0.619	NPC164664
Remote Similarity	0.6189	NPC295228
Remote Similarity	0.6189	NPC477549
Remote Similarity	0.6186	NPC472099
Remote Similarity	0.6186	NPC128115
Remote Similarity	0.6186	NPC477891
Remote Similarity	0.6184	NPC472111
Remote Similarity	0.6184	NPC477113
Remote Similarity	0.6183	NPC326363
Remote Similarity	0.618	NPC146976
Remote Similarity	0.6178	NPC329747
Remote Similarity	0.6178	NPC329793
Remote Similarity	0.6178	NPC121772
Remote Similarity	0.6176	NPC122436
Remote Similarity	0.6175	NPC314002
Remote Similarity	0.6175	NPC26543
Remote Similarity	0.6173	NPC323752
Remote Similarity	0.6167	NPC244536
Remote Similarity	0.6167	NPC223427
Remote Similarity	0.6167	NPC186351
Remote Similarity	0.6167	NPC200836
Remote Similarity	0.6164	NPC202768
Remote Similarity	0.6164	NPC296482
Remote Similarity	0.6164	NPC53069
Remote Similarity	0.6163	NPC28945
Remote Similarity	0.6161	NPC127085
Remote Similarity	0.6157	NPC201508
Remote Similarity	0.6157	NPC220765
Remote Similarity	0.6154	NPC177996
Remote Similarity	0.6154	NPC148183
Remote Similarity	0.6154	NPC152768
Remote Similarity	0.6154	NPC274982
Remote Similarity	0.6154	NPC469928
Remote Similarity	0.6154	NPC147983
Remote Similarity	0.6154	NPC97367
Remote Similarity	0.6151	NPC471615
Remote Similarity	0.6147	NPC470020
Remote Similarity	0.6147	NPC171171
Remote Similarity	0.6145	NPC208522
Remote Similarity	0.6144	NPC315804
Remote Similarity	0.6144	NPC313804
Remote Similarity	0.6142	NPC472435
Remote Similarity	0.614	NPC222592
Remote Similarity	0.614	NPC210256
Remote Similarity	0.614	NPC168486
Remote Similarity	0.6138	NPC101350
Remote Similarity	0.6137	NPC151781
Remote Similarity	0.6137	NPC316181
Remote Similarity	0.6137	NPC74562
Remote Similarity	0.6137	NPC162530
Remote Similarity	0.6136	NPC134079

Drug Structure

NPD6453 OpenBabel08211710072D 40 44 0 0 0 0 0 0 0 0999 V2000 -1.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 -3.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -5.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 -3.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -4.8261 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 4.2302 -2.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -1.2929 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 0.8660 1.5000 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 4.3301 1.5000 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 2.5580 -4.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 -3.8841 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 5.1962 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 5.1962 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 -0.0000 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 5.8442 -2.7616 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 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 -4.4256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 F 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 5.5088 -3.7036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8278 -2.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 -4.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 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 2 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 2 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 26 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 22 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 23 1 0 0 0 0 15 27 1 0 0 0 0 16 31 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 32 1 0 0 0 0 21 37 1 0 0 0 0 22 30 2 0 0 0 0 22 33 1 0 0 0 0 23 33 2 3 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 35 2 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 36 2 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 34 40 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	510.15
ALogP	0.0553
MLogP	3.11
XLogP	5.392
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	112.91
RO5 Violation	1