NPASS drugs

Drug Information

Drug ID:	NPD3830
Drug Name:	CHR-3996
Molecular Formula:	C20H19FN6O2
Canonical SMILES:	ON=C(c1cnc(nc1)N1C[C@@H]2[C@H](C1)[C@H]2NCc1ccc2c(n1)ccc(c2)F)O
Standard InCHI:	InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
Standard InCHIKey:	QRGHOAATPOLDPF-VQFNDLOPSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3830

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	564
0.1-0.2	7868
0.2-0.3	14873
0.3-0.4	3700
0.4-0.5	1634
0.5-0.6	1336
0.6-0.7	825
0.7-0.8	90
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	0.7838	NPC317054
Intermediate Similarity	0.776	NPC472289
Intermediate Similarity	0.7596	NPC470203
Intermediate Similarity	0.7596	NPC225018
Intermediate Similarity	0.7541	NPC470204
Intermediate Similarity	0.7514	NPC476219
Intermediate Similarity	0.75	NPC470233
Intermediate Similarity	0.7473	NPC49217
Intermediate Similarity	0.7404	NPC471603
Intermediate Similarity	0.7383	NPC130570
Intermediate Similarity	0.7371	NPC108011
Intermediate Similarity	0.7366	NPC475288
Intermediate Similarity	0.7363	NPC265576
Intermediate Similarity	0.7351	NPC122141
Intermediate Similarity	0.7348	NPC40070
Intermediate Similarity	0.7297	NPC135141
Intermediate Similarity	0.7297	NPC92796
Intermediate Similarity	0.7253	NPC105818
Intermediate Similarity	0.7253	NPC24678
Intermediate Similarity	0.7238	NPC470111
Intermediate Similarity	0.7228	NPC476297
Intermediate Similarity	0.7222	NPC159856
Intermediate Similarity	0.7222	NPC314372
Intermediate Similarity	0.7222	NPC204141
Intermediate Similarity	0.7216	NPC16659
Intermediate Similarity	0.7211	NPC164664
Intermediate Similarity	0.7211	NPC194411
Intermediate Similarity	0.7204	NPC282247
Intermediate Similarity	0.7198	NPC282531
Intermediate Similarity	0.7181	NPC317105
Intermediate Similarity	0.7174	NPC325903
Intermediate Similarity	0.7171	NPC469308
Intermediate Similarity	0.7165	NPC265710
Intermediate Similarity	0.7165	NPC215795
Intermediate Similarity	0.7165	NPC176199
Intermediate Similarity	0.7158	NPC63751
Intermediate Similarity	0.715	NPC280852
Intermediate Similarity	0.7143	NPC469811
Intermediate Similarity	0.7129	NPC116555
Intermediate Similarity	0.7114	NPC304187
Intermediate Similarity	0.7114	NPC477166
Intermediate Similarity	0.7113	NPC59269
Intermediate Similarity	0.7113	NPC68354
Intermediate Similarity	0.7111	NPC190296
Intermediate Similarity	0.7105	NPC160105
Intermediate Similarity	0.7105	NPC474561
Intermediate Similarity	0.7105	NPC49954
Intermediate Similarity	0.7104	NPC321911
Intermediate Similarity	0.7098	NPC275305
Intermediate Similarity	0.7098	NPC37423
Intermediate Similarity	0.7092	NPC307191
Intermediate Similarity	0.7092	NPC477891
Intermediate Similarity	0.7088	NPC63545
Intermediate Similarity	0.7088	NPC143872
Intermediate Similarity	0.7081	NPC73952
Intermediate Similarity	0.7081	NPC469760
Intermediate Similarity	0.7081	NPC469786
Intermediate Similarity	0.7081	NPC25008
Intermediate Similarity	0.7081	NPC469763
Intermediate Similarity	0.7081	NPC259644
Intermediate Similarity	0.7081	NPC469765
Intermediate Similarity	0.7074	NPC131718
Intermediate Similarity	0.7071	NPC15102
Intermediate Similarity	0.7059	NPC69843
Intermediate Similarity	0.7059	NPC236711
Intermediate Similarity	0.7059	NPC469762
Intermediate Similarity	0.7056	NPC48938
Intermediate Similarity	0.7049	NPC201380
Intermediate Similarity	0.7049	NPC179787
Intermediate Similarity	0.7047	NPC208060
Intermediate Similarity	0.7047	NPC314603
Intermediate Similarity	0.7043	NPC212376
Intermediate Similarity	0.7043	NPC211572
Intermediate Similarity	0.7043	NPC75540
Intermediate Similarity	0.7043	NPC80597
Intermediate Similarity	0.7043	NPC120070
Intermediate Similarity	0.7043	NPC70922
Intermediate Similarity	0.7039	NPC88097
Intermediate Similarity	0.7035	NPC94752
Intermediate Similarity	0.7026	NPC240088
Intermediate Similarity	0.7026	NPC473380
Intermediate Similarity	0.7021	NPC56765
Intermediate Similarity	0.701	NPC471579
Intermediate Similarity	0.701	NPC469938
Intermediate Similarity	0.7009	NPC250835
Intermediate Similarity	0.7005	NPC469785
Intermediate Similarity	0.7005	NPC233936
Intermediate Similarity	0.7	NPC473362
Intermediate Similarity	0.7	NPC166492
Intermediate Similarity	0.7	NPC478184
Remote Similarity	0.6995	NPC476688
Remote Similarity	0.6995	NPC476686
Remote Similarity	0.6995	NPC105758
Remote Similarity	0.6984	NPC279918
Remote Similarity	0.6979	NPC317430
Remote Similarity	0.6974	NPC171393
Remote Similarity	0.6974	NPC295452
Remote Similarity	0.6973	NPC53947
Remote Similarity	0.697	NPC472109
Remote Similarity	0.697	NPC472110
Remote Similarity	0.6959	NPC472123
Remote Similarity	0.6954	NPC24864
Remote Similarity	0.6947	NPC224632
Remote Similarity	0.6947	NPC478185
Remote Similarity	0.6947	NPC282231
Remote Similarity	0.6946	NPC477167
Remote Similarity	0.6946	NPC324149
Remote Similarity	0.6946	NPC473342
Remote Similarity	0.6944	NPC267811
Remote Similarity	0.6944	NPC73767
Remote Similarity	0.6944	NPC110126
Remote Similarity	0.6939	NPC326575
Remote Similarity	0.6935	NPC228835
Remote Similarity	0.6935	NPC467063
Remote Similarity	0.6935	NPC472294
Remote Similarity	0.6931	NPC474880
Remote Similarity	0.6931	NPC475990
Remote Similarity	0.6931	NPC221786
Remote Similarity	0.6927	NPC105127
Remote Similarity	0.6919	NPC144114
Remote Similarity	0.6915	NPC476464
Remote Similarity	0.6911	NPC311276
Remote Similarity	0.6911	NPC476118
Remote Similarity	0.6911	NPC102423
Remote Similarity	0.6911	NPC478182
Remote Similarity	0.6906	NPC469767
Remote Similarity	0.6906	NPC469761
Remote Similarity	0.6906	NPC469780
Remote Similarity	0.6906	NPC469783
Remote Similarity	0.6906	NPC469784
Remote Similarity	0.6906	NPC469779
Remote Similarity	0.6906	NPC469768
Remote Similarity	0.6904	NPC11126
Remote Similarity	0.6902	NPC288838
Remote Similarity	0.69	NPC39092
Remote Similarity	0.6898	NPC470731
Remote Similarity	0.6895	NPC229173
Remote Similarity	0.6892	NPC107160
Remote Similarity	0.6891	NPC278874
Remote Similarity	0.6888	NPC203754
Remote Similarity	0.6888	NPC150048
Remote Similarity	0.6888	NPC474958
Remote Similarity	0.6878	NPC216643
Remote Similarity	0.6872	NPC96102
Remote Similarity	0.6869	NPC54981
Remote Similarity	0.6868	NPC469766
Remote Similarity	0.6865	NPC21605
Remote Similarity	0.6865	NPC471957
Remote Similarity	0.6856	NPC32534
Remote Similarity	0.6847	NPC95783
Remote Similarity	0.6842	NPC206819
Remote Similarity	0.6842	NPC318065
Remote Similarity	0.6842	NPC293487
Remote Similarity	0.6839	NPC56233
Remote Similarity	0.6839	NPC54988
Remote Similarity	0.6836	NPC471322
Remote Similarity	0.6836	NPC82295
Remote Similarity	0.6833	NPC84911
Remote Similarity	0.6833	NPC125746
Remote Similarity	0.6833	NPC314102
Remote Similarity	0.6833	NPC251722
Remote Similarity	0.6833	NPC476817
Remote Similarity	0.6832	NPC254762
Remote Similarity	0.6831	NPC20144
Remote Similarity	0.6828	NPC37548
Remote Similarity	0.6825	NPC475070
Remote Similarity	0.6825	NPC51054
Remote Similarity	0.6825	NPC473376
Remote Similarity	0.6823	NPC40779
Remote Similarity	0.6823	NPC194640
Remote Similarity	0.6823	NPC271797
Remote Similarity	0.6823	NPC21174
Remote Similarity	0.6821	NPC470498
Remote Similarity	0.6821	NPC201634
Remote Similarity	0.6816	NPC99939
Remote Similarity	0.6816	NPC308931
Remote Similarity	0.6809	NPC138842
Remote Similarity	0.6804	NPC201700
Remote Similarity	0.68	NPC139291
Remote Similarity	0.68	NPC472108
Remote Similarity	0.6798	NPC213629
Remote Similarity	0.6791	NPC72956
Remote Similarity	0.6789	NPC129721
Remote Similarity	0.6788	NPC195507
Remote Similarity	0.6788	NPC2165
Remote Similarity	0.6787	NPC327095
Remote Similarity	0.6787	NPC312942
Remote Similarity	0.6786	NPC313791
Remote Similarity	0.6786	NPC156003
Remote Similarity	0.6782	NPC474707
Remote Similarity	0.6778	NPC261195
Remote Similarity	0.6778	NPC29886
Remote Similarity	0.6778	NPC325252
Remote Similarity	0.6776	NPC473868
Remote Similarity	0.6776	NPC63157
Remote Similarity	0.6774	NPC114209
Remote Similarity	0.6759	NPC6865
Remote Similarity	0.6759	NPC153980
Remote Similarity	0.6758	NPC473310
Remote Similarity	0.6757	NPC86288

Drug Structure

NPD3830 OpenBabel08211704332D 32 36 0 0 1 0 0 0 0 0999 V2000 4.6808 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -2.7976 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -1.7976 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 6.4128 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4128 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 6.4128 -4.2976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 1.7024 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -0.2976 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 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 2.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 13 2 0 0 0 0 3 14 1 0 0 0 0 4 17 2 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 24 2 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 27 1 0 0 0 0 10 27 1 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 25 2 0 0 0 0 15 9 1 1 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 10 1 1 0 0 0 16 18 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 6 0 0 0 19 26 2 3 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 22 30 1 0 0 0 0 26 29 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012998
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	394.16
ALogP	-0.7532
MLogP	2.67
XLogP	2.378
HDA	6
HBD	3
Rotatable Bonds	8
TPSA	106.76
RO5 Violation	0