NPASS drugs

Drug Information

Drug ID:	NPD7788
Drug Name:	Golvatinib
Molecular Formula:	C33H37F2N7O4
Canonical SMILES:	CN1CCN(CC1)C1CCN(CC1)C(=Nc1nccc(c1)Oc1ccc(c(c1)F)N=C(C1(CC1)C(=O)Nc1ccc(cc1)F)O)O
Standard InCHI:	InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)
Standard InCHIKey:	UQRCJCNVNUFYDX-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7788

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	376
0.1-0.2	4211
0.2-0.3	8868
0.3-0.4	11805
0.4-0.5	3345
0.5-0.6	2010
0.6-0.7	275
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	0.6895	NPC56271
Remote Similarity	0.6744	NPC161887
Remote Similarity	0.671	NPC242923
Remote Similarity	0.6667	NPC274291
Remote Similarity	0.6667	NPC264166
Remote Similarity	0.6667	NPC47059
Remote Similarity	0.6667	NPC329708
Remote Similarity	0.6667	NPC165349
Remote Similarity	0.6667	NPC118832
Remote Similarity	0.6651	NPC121658
Remote Similarity	0.6651	NPC14651
Remote Similarity	0.6639	NPC314954
Remote Similarity	0.6612	NPC295228
Remote Similarity	0.6604	NPC476518
Remote Similarity	0.659	NPC219963
Remote Similarity	0.659	NPC266551
Remote Similarity	0.6538	NPC471603
Remote Similarity	0.6529	NPC157931
Remote Similarity	0.6524	NPC290689
Remote Similarity	0.652	NPC75179
Remote Similarity	0.6513	NPC193267
Remote Similarity	0.6513	NPC213530
Remote Similarity	0.6491	NPC315957
Remote Similarity	0.649	NPC315257
Remote Similarity	0.6488	NPC2497
Remote Similarity	0.6466	NPC471614
Remote Similarity	0.6465	NPC111624
Remote Similarity	0.6461	NPC187145
Remote Similarity	0.6461	NPC186351
Remote Similarity	0.6449	NPC201508
Remote Similarity	0.6445	NPC471177
Remote Similarity	0.6445	NPC59779
Remote Similarity	0.6445	NPC124542
Remote Similarity	0.6444	NPC308906
Remote Similarity	0.6434	NPC66777
Remote Similarity	0.6434	NPC471762
Remote Similarity	0.6432	NPC280272
Remote Similarity	0.6429	NPC304926
Remote Similarity	0.6429	NPC476041
Remote Similarity	0.6426	NPC478010
Remote Similarity	0.6426	NPC478009
Remote Similarity	0.6422	NPC472111
Remote Similarity	0.6417	NPC472099
Remote Similarity	0.6409	NPC478006
Remote Similarity	0.6405	NPC130570
Remote Similarity	0.6398	NPC25899
Remote Similarity	0.6398	NPC112206
Remote Similarity	0.6398	NPC202605
Remote Similarity	0.6397	NPC141053
Remote Similarity	0.6393	NPC257851
Remote Similarity	0.6389	NPC316756
Remote Similarity	0.6389	NPC316224
Remote Similarity	0.6388	NPC315467
Remote Similarity	0.6385	NPC471178
Remote Similarity	0.6383	NPC167860
Remote Similarity	0.6383	NPC123976
Remote Similarity	0.6382	NPC160666
Remote Similarity	0.6381	NPC314882
Remote Similarity	0.6379	NPC36229
Remote Similarity	0.6379	NPC16452
Remote Similarity	0.6379	NPC476581
Remote Similarity	0.6368	NPC82548
Remote Similarity	0.6368	NPC287208
Remote Similarity	0.636	NPC469727
Remote Similarity	0.6357	NPC472435
Remote Similarity	0.6352	NPC24370
Remote Similarity	0.6352	NPC319232
Remote Similarity	0.6351	NPC20249
Remote Similarity	0.6349	NPC128115
Remote Similarity	0.6346	NPC472436
Remote Similarity	0.6341	NPC115595
Remote Similarity	0.6341	NPC326363
Remote Similarity	0.634	NPC174672
Remote Similarity	0.6331	NPC96584
Remote Similarity	0.6331	NPC255800
Remote Similarity	0.6325	NPC316403
Remote Similarity	0.6322	NPC60621
Remote Similarity	0.632	NPC184680
Remote Similarity	0.6311	NPC125597
Remote Similarity	0.6309	NPC285558
Remote Similarity	0.6309	NPC475070
Remote Similarity	0.6307	NPC168209
Remote Similarity	0.6304	NPC476582
Remote Similarity	0.6304	NPC4071
Remote Similarity	0.6304	NPC476578
Remote Similarity	0.6303	NPC151781
Remote Similarity	0.6303	NPC316181
Remote Similarity	0.6303	NPC74562
Remote Similarity	0.63	NPC307963
Remote Similarity	0.63	NPC226202
Remote Similarity	0.63	NPC289786
Remote Similarity	0.6298	NPC476465
Remote Similarity	0.6295	NPC206251
Remote Similarity	0.6295	NPC470784
Remote Similarity	0.6295	NPC470785
Remote Similarity	0.6295	NPC74382
Remote Similarity	0.6293	NPC478080
Remote Similarity	0.6292	NPC305984
Remote Similarity	0.6291	NPC48192
Remote Similarity	0.6286	NPC103687
Remote Similarity	0.6286	NPC132631
Remote Similarity	0.6285	NPC171393
Remote Similarity	0.6285	NPC295452
Remote Similarity	0.628	NPC477549
Remote Similarity	0.6277	NPC19872
Remote Similarity	0.6277	NPC176538
Remote Similarity	0.6271	NPC174758
Remote Similarity	0.6267	NPC472289
Remote Similarity	0.6265	NPC26543
Remote Similarity	0.6255	NPC28945
Remote Similarity	0.6255	NPC473317
Remote Similarity	0.625	NPC17437
Remote Similarity	0.625	NPC31930
Remote Similarity	0.625	NPC148183
Remote Similarity	0.625	NPC152768
Remote Similarity	0.6245	NPC99891
Remote Similarity	0.6245	NPC478012
Remote Similarity	0.6245	NPC478011
Remote Similarity	0.6244	NPC285635
Remote Similarity	0.624	NPC313804
Remote Similarity	0.624	NPC325976
Remote Similarity	0.624	NPC315804
Remote Similarity	0.6235	NPC472434
Remote Similarity	0.6235	NPC311906
Remote Similarity	0.6235	NPC81939
Remote Similarity	0.6234	NPC266931
Remote Similarity	0.623	NPC41679
Remote Similarity	0.623	NPC175150
Remote Similarity	0.623	NPC243633
Remote Similarity	0.6229	NPC477111
Remote Similarity	0.6226	NPC314056
Remote Similarity	0.6225	NPC477516
Remote Similarity	0.6222	NPC314176
Remote Similarity	0.622	NPC477067
Remote Similarity	0.622	NPC478082
Remote Similarity	0.6215	NPC177404
Remote Similarity	0.6211	NPC92111
Remote Similarity	0.6211	NPC475666
Remote Similarity	0.6207	NPC249040
Remote Similarity	0.6206	NPC477861
Remote Similarity	0.62	NPC323752
Remote Similarity	0.6198	NPC197141
Remote Similarity	0.6195	NPC110741
Remote Similarity	0.6194	NPC6215
Remote Similarity	0.6194	NPC323244
Remote Similarity	0.6192	NPC472098
Remote Similarity	0.6192	NPC296482
Remote Similarity	0.6192	NPC202768
Remote Similarity	0.6192	NPC53069
Remote Similarity	0.6189	NPC310118
Remote Similarity	0.6184	NPC133140
Remote Similarity	0.6184	NPC195268
Remote Similarity	0.6183	NPC177996
Remote Similarity	0.6183	NPC147983
Remote Similarity	0.618	NPC232727
Remote Similarity	0.6179	NPC473449
Remote Similarity	0.6176	NPC471304
Remote Similarity	0.6174	NPC473053
Remote Similarity	0.6174	NPC251090
Remote Similarity	0.6169	NPC303374
Remote Similarity	0.6167	NPC134079
Remote Similarity	0.6167	NPC76748
Remote Similarity	0.6167	NPC471080
Remote Similarity	0.6167	NPC469592
Remote Similarity	0.6166	NPC474183
Remote Similarity	0.6164	NPC313421
Remote Similarity	0.6163	NPC220851
Remote Similarity	0.6163	NPC162748
Remote Similarity	0.616	NPC475910
Remote Similarity	0.616	NPC328924
Remote Similarity	0.616	NPC101543
Remote Similarity	0.616	NPC469554
Remote Similarity	0.6157	NPC478013
Remote Similarity	0.6151	NPC208284
Remote Similarity	0.6148	NPC469734
Remote Similarity	0.6147	NPC267928
Remote Similarity	0.6143	NPC118776
Remote Similarity	0.6142	NPC475816
Remote Similarity	0.6137	NPC329793
Remote Similarity	0.6135	NPC220852
Remote Similarity	0.6134	NPC476116
Remote Similarity	0.6134	NPC469589
Remote Similarity	0.6132	NPC314270
Remote Similarity	0.6132	NPC303658
Remote Similarity	0.6132	NPC469594
Remote Similarity	0.6132	NPC96321
Remote Similarity	0.613	NPC280638
Remote Similarity	0.613	NPC329982
Remote Similarity	0.6129	NPC244536
Remote Similarity	0.6129	NPC110151
Remote Similarity	0.6128	NPC473460
Remote Similarity	0.6126	NPC285343
Remote Similarity	0.6125	NPC264176
Remote Similarity	0.6123	NPC296527
Remote Similarity	0.6123	NPC224327
Remote Similarity	0.612	NPC475969
Remote Similarity	0.612	NPC475859
Remote Similarity	0.6119	NPC258773
Remote Similarity	0.6118	NPC243850
Remote Similarity	0.6118	NPC313189

Drug Structure

NPD7788 OpenBabel08211712032D 49 54 0 0 1 0 0 0 0 0999 V2000 7.6525 -4.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -8.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 -8.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -7.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 -7.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -2.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -3.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -2.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 -1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -7.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -7.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 -2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -4.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -2.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 -3.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -2.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -9.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -7.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 -2.4545 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5508 -2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -3.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -4.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -5.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -5.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -6.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -10.3091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -4.4182 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 -4.2514 -6.3818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -5.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -1.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -3.9273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 -2.9455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 -1.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -4.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -1.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 -5.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -4.4182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 0.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 4 1 0 0 0 0 2 22 2 0 0 0 0 3 5 2 0 0 0 0 3 22 1 0 0 0 0 4 23 2 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 33 1 0 0 0 0 13 36 1 0 0 0 0 14 42 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 26 2 0 0 0 0 21 29 1 0 0 0 0 22 34 1 0 0 0 0 23 37 1 0 0 0 0 24 41 1 0 0 0 0 25 46 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 35 1 0 0 0 0 28 38 1 0 0 0 0 29 36 2 0 0 0 0 29 39 1 0 0 0 0 30 33 1 0 0 0 0 30 37 1 0 0 0 0 30 43 2 0 0 0 0 31 33 1 0 0 0 0 31 38 2 3 0 0 0 31 44 1 0 0 0 0 32 39 2 3 0 0 0 32 42 1 0 0 0 0 32 45 1 0 0 0 0 37 47 1 0 0 0 0 44 48 1 0 0 0 0 45 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016237
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16118392
ChEBI
CAS Number

Drug Properties

Molecular Weight	633.29
ALogP	-0.6587
MLogP	3.66
XLogP	6.009
HDA	10
HBD	3
Rotatable Bonds	15
TPSA	126.12
RO5 Violation	1