NPASS drugs

Drug Information

Drug ID:	NPD4886
Drug Name:	Galunisertib
Molecular Formula:	C22H19N5O
Canonical SMILES:	Cc1cccc(n1)c1nn2c(c1c1ccnc3c1cc(cc3)C(=N)O)CCC2
Standard InCHI:	InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)
Standard InCHIKey:	IVRXNBXKWIJUQB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4886

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	500
0.1-0.2	3282
0.2-0.3	10321
0.3-0.4	12078
0.4-0.5	2187
0.5-0.6	1221
0.6-0.7	1092
0.7-0.8	208
0.8-0.85	1
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	0.8065	NPC471579
Intermediate Similarity	0.7971	NPC476041
Intermediate Similarity	0.7971	NPC304926
Intermediate Similarity	0.7882	NPC473362
Intermediate Similarity	0.7882	NPC166492
Intermediate Similarity	0.7871	NPC475070
Intermediate Similarity	0.7824	NPC15102
Intermediate Similarity	0.7812	NPC48938
Intermediate Similarity	0.7688	NPC195314
Intermediate Similarity	0.7677	NPC324149
Intermediate Similarity	0.7662	NPC265576
Intermediate Similarity	0.7639	NPC6215
Intermediate Similarity	0.7626	NPC180504
Intermediate Similarity	0.7619	NPC250835
Intermediate Similarity	0.7604	NPC59269
Intermediate Similarity	0.7594	NPC317105
Intermediate Similarity	0.7537	NPC476167
Intermediate Similarity	0.7534	NPC476451
Intermediate Similarity	0.7534	NPC477861
Intermediate Similarity	0.7512	NPC5145
Intermediate Similarity	0.7512	NPC473310
Intermediate Similarity	0.75	NPC284678
Intermediate Similarity	0.75	NPC314957
Intermediate Similarity	0.7488	NPC471506
Intermediate Similarity	0.7488	NPC192315
Intermediate Similarity	0.7477	NPC213530
Intermediate Similarity	0.7477	NPC193267
Intermediate Similarity	0.7461	NPC280852
Intermediate Similarity	0.7433	NPC92796
Intermediate Similarity	0.7433	NPC135141
Intermediate Similarity	0.7429	NPC167860
Intermediate Similarity	0.7429	NPC123976
Intermediate Similarity	0.7416	NPC477111
Intermediate Similarity	0.7407	NPC97367
Intermediate Similarity	0.7406	NPC473757
Intermediate Similarity	0.7404	NPC475288
Intermediate Similarity	0.7394	NPC131718
Intermediate Similarity	0.738	NPC129721
Intermediate Similarity	0.7376	NPC329541
Intermediate Similarity	0.7371	NPC150048
Intermediate Similarity	0.7371	NPC203754
Intermediate Similarity	0.7356	NPC470505
Intermediate Similarity	0.7356	NPC470500
Intermediate Similarity	0.7343	NPC211813
Intermediate Similarity	0.7343	NPC328596
Intermediate Similarity	0.7343	NPC328318
Intermediate Similarity	0.7343	NPC57398
Intermediate Similarity	0.7339	NPC229893
Intermediate Similarity	0.7333	NPC41679
Intermediate Similarity	0.733	NPC205254
Intermediate Similarity	0.733	NPC23420
Intermediate Similarity	0.733	NPC303820
Intermediate Similarity	0.733	NPC106771
Intermediate Similarity	0.7321	NPC477113
Intermediate Similarity	0.7318	NPC476492
Intermediate Similarity	0.7317	NPC212213
Intermediate Similarity	0.7317	NPC474916
Intermediate Similarity	0.7316	NPC194640
Intermediate Similarity	0.7313	NPC95783
Intermediate Similarity	0.7308	NPC53144
Intermediate Similarity	0.7306	NPC98371
Intermediate Similarity	0.7306	NPC313884
Intermediate Similarity	0.7295	NPC475935
Intermediate Similarity	0.7295	NPC94211
Intermediate Similarity	0.7295	NPC52909
Intermediate Similarity	0.7292	NPC63751
Intermediate Similarity	0.7292	NPC317430
Intermediate Similarity	0.7285	NPC314954
Intermediate Similarity	0.7283	NPC470111
Intermediate Similarity	0.7282	NPC56618
Intermediate Similarity	0.7273	NPC103687
Intermediate Similarity	0.7273	NPC132631
Intermediate Similarity	0.7269	NPC81175
Intermediate Similarity	0.7256	NPC472027
Intermediate Similarity	0.7255	NPC133366
Intermediate Similarity	0.725	NPC62749
Intermediate Similarity	0.725	NPC474707
Intermediate Similarity	0.7246	NPC176538
Intermediate Similarity	0.7245	NPC326575
Intermediate Similarity	0.724	NPC474561
Intermediate Similarity	0.724	NPC49954
Intermediate Similarity	0.724	NPC160105
Intermediate Similarity	0.7238	NPC317373
Intermediate Similarity	0.7237	NPC473312
Intermediate Similarity	0.7236	NPC472294
Intermediate Similarity	0.7225	NPC200836
Intermediate Similarity	0.7225	NPC102423
Intermediate Similarity	0.7222	NPC314394
Intermediate Similarity	0.722	NPC472193
Intermediate Similarity	0.7219	NPC469765
Intermediate Similarity	0.7219	NPC25008
Intermediate Similarity	0.7219	NPC259644
Intermediate Similarity	0.7219	NPC469763
Intermediate Similarity	0.7219	NPC469760
Intermediate Similarity	0.7219	NPC469786
Intermediate Similarity	0.7219	NPC325903
Intermediate Similarity	0.7219	NPC73952
Intermediate Similarity	0.7217	NPC476116
Intermediate Similarity	0.7216	NPC158129
Intermediate Similarity	0.7214	NPC204565
Intermediate Similarity	0.7214	NPC317030
Intermediate Similarity	0.7212	NPC232727
Intermediate Similarity	0.7206	NPC473178
Intermediate Similarity	0.7206	NPC474177
Intermediate Similarity	0.7204	NPC40070
Intermediate Similarity	0.72	NPC473189
Intermediate Similarity	0.719	NPC327592
Intermediate Similarity	0.7189	NPC201380
Intermediate Similarity	0.7189	NPC179787
Intermediate Similarity	0.7188	NPC469554
Intermediate Similarity	0.7182	NPC130570
Intermediate Similarity	0.7181	NPC80597
Intermediate Similarity	0.7181	NPC211572
Intermediate Similarity	0.7181	NPC70922
Intermediate Similarity	0.7181	NPC75540
Intermediate Similarity	0.7181	NPC212376
Intermediate Similarity	0.7179	NPC313791
Intermediate Similarity	0.7179	NPC472123
Intermediate Similarity	0.7178	NPC173028
Intermediate Similarity	0.7178	NPC65215
Intermediate Similarity	0.7178	NPC321708
Intermediate Similarity	0.7177	NPC473761
Intermediate Similarity	0.7176	NPC477110
Intermediate Similarity	0.7176	NPC183407
Intermediate Similarity	0.7173	NPC282231
Intermediate Similarity	0.7164	NPC171171
Intermediate Similarity	0.7163	NPC477610
Intermediate Similarity	0.7162	NPC476491
Intermediate Similarity	0.7158	NPC230869
Intermediate Similarity	0.7157	NPC99666
Intermediate Similarity	0.7156	NPC476121
Intermediate Similarity	0.7156	NPC476124
Intermediate Similarity	0.7151	NPC321911
Intermediate Similarity	0.715	NPC204717
Intermediate Similarity	0.715	NPC208284
Intermediate Similarity	0.715	NPC131887
Intermediate Similarity	0.715	NPC239954
Intermediate Similarity	0.7143	NPC231536
Intermediate Similarity	0.7136	NPC162748
Intermediate Similarity	0.7135	NPC478182
Intermediate Similarity	0.7135	NPC478184
Intermediate Similarity	0.7135	NPC63545
Intermediate Similarity	0.713	NPC237740
Intermediate Similarity	0.7122	NPC198673
Intermediate Similarity	0.712	NPC279918
Intermediate Similarity	0.7116	NPC294620
Intermediate Similarity	0.7114	NPC314002
Intermediate Similarity	0.7112	NPC471891
Intermediate Similarity	0.7112	NPC105818
Intermediate Similarity	0.7112	NPC24678
Intermediate Similarity	0.7111	NPC207686
Intermediate Similarity	0.7111	NPC101543
Intermediate Similarity	0.7103	NPC85273
Intermediate Similarity	0.7103	NPC475422
Intermediate Similarity	0.7101	NPC227582
Intermediate Similarity	0.7101	NPC77555
Intermediate Similarity	0.71	NPC220765
Intermediate Similarity	0.7097	NPC251936
Intermediate Similarity	0.7097	NPC469811
Intermediate Similarity	0.7095	NPC193761
Intermediate Similarity	0.7094	NPC213629
Intermediate Similarity	0.7092	NPC471294
Intermediate Similarity	0.7092	NPC314603
Intermediate Similarity	0.7091	NPC216221
Intermediate Similarity	0.7091	NPC310118
Intermediate Similarity	0.7089	NPC87755
Intermediate Similarity	0.7087	NPC39092
Intermediate Similarity	0.7083	NPC225018
Intermediate Similarity	0.7083	NPC16667
Intermediate Similarity	0.7072	NPC476818
Intermediate Similarity	0.707	NPC82370
Intermediate Similarity	0.7067	NPC168911
Intermediate Similarity	0.7062	NPC476138
Intermediate Similarity	0.7062	NPC245816
Intermediate Similarity	0.7062	NPC475774
Intermediate Similarity	0.7059	NPC288445
Intermediate Similarity	0.7053	NPC141353
Intermediate Similarity	0.7053	NPC469785
Intermediate Similarity	0.705	NPC233936
Intermediate Similarity	0.7047	NPC311276
Intermediate Similarity	0.7045	NPC77022
Intermediate Similarity	0.7044	NPC473177
Intermediate Similarity	0.7044	NPC46580
Intermediate Similarity	0.704	NPC909
Intermediate Similarity	0.704	NPC475338
Intermediate Similarity	0.7035	NPC232340
Intermediate Similarity	0.7031	NPC81229
Intermediate Similarity	0.7031	NPC215584
Intermediate Similarity	0.7031	NPC44773
Intermediate Similarity	0.7031	NPC255229
Intermediate Similarity	0.7028	NPC285558
Intermediate Similarity	0.7026	NPC201700
Intermediate Similarity	0.7021	NPC53947
Intermediate Similarity	0.702	NPC134586
Intermediate Similarity	0.702	NPC472122
Intermediate Similarity	0.702	NPC24594
Intermediate Similarity	0.7018	NPC295228
Intermediate Similarity	0.7016	NPC236711
Intermediate Similarity	0.7016	NPC469762
Intermediate Similarity	0.7015	NPC472109

Drug Structure

NPD4886 OpenBabel08211706322D 30 34 0 0 0 0 0 0 0 0999 V2000 -1.7321 -0.0000 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 -0.4574 4.0907 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 3.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 -1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 3.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 -0.5164 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 -0.1438 -1.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 -0.6975 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 -0.4574 2.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 -0.2907 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 1.0815 1.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 2.7817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -2.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 -1.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 18 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 24 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 25 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 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 26 27 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002630
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10090485
ChEBI
CAS Number

Drug Properties

Molecular Weight	369.16
ALogP	0.3503
MLogP	3.22
XLogP	4.24
HDA	6
HBD	2
Rotatable Bonds	5
TPSA	87.68
RO5 Violation	0