NPASS drugs

Drug Information

Drug ID:	NPD3570
Drug Name:	Bms-690514
Molecular Formula:	C19H24N6O2
Canonical SMILES:	COc1cccc(c1)N=c1nc[nH]n2c1c(cc2)CN1CC[C@H]([C@@H](C1)O)N
Standard InCHI:	InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
Standard InCHIKey:	CSGQVNMSRKWUSH-IAGOWNOFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3570

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	368
0.1-0.2	3666
0.2-0.3	9081
0.3-0.4	10974
0.4-0.5	3614
0.5-0.6	2198
0.6-0.7	913
0.7-0.8	76
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	0.7653	NPC469592
Intermediate Similarity	0.7653	NPC471080
Intermediate Similarity	0.763	NPC469589
Intermediate Similarity	0.7524	NPC285558
Intermediate Similarity	0.7512	NPC469594
Intermediate Similarity	0.75	NPC315957
Intermediate Similarity	0.7418	NPC475910
Intermediate Similarity	0.7416	NPC121772
Intermediate Similarity	0.74	NPC161887
Intermediate Similarity	0.74	NPC219963
Intermediate Similarity	0.7397	NPC213530
Intermediate Similarity	0.7397	NPC193267
Intermediate Similarity	0.7391	NPC251090
Intermediate Similarity	0.7389	NPC180504
Intermediate Similarity	0.7383	NPC174672
Intermediate Similarity	0.7381	NPC232727
Intermediate Similarity	0.7358	NPC165349
Intermediate Similarity	0.7358	NPC329708
Intermediate Similarity	0.7358	NPC264166
Intermediate Similarity	0.7358	NPC274291
Intermediate Similarity	0.7358	NPC47059
Intermediate Similarity	0.7358	NPC118832
Intermediate Similarity	0.7336	NPC476465
Intermediate Similarity	0.7333	NPC19872
Intermediate Similarity	0.733	NPC310118
Intermediate Similarity	0.7324	NPC472111
Intermediate Similarity	0.7321	NPC110151
Intermediate Similarity	0.7308	NPC13880
Intermediate Similarity	0.7302	NPC174758
Intermediate Similarity	0.7295	NPC307963
Intermediate Similarity	0.7289	NPC314954
Intermediate Similarity	0.7273	NPC267928
Intermediate Similarity	0.7269	NPC123976
Intermediate Similarity	0.7269	NPC167860
Intermediate Similarity	0.7256	NPC287208
Intermediate Similarity	0.7248	NPC162530
Intermediate Similarity	0.7228	NPC266551
Intermediate Similarity	0.7225	NPC242209
Intermediate Similarity	0.7225	NPC194967
Intermediate Similarity	0.7202	NPC26679
Intermediate Similarity	0.7198	NPC92111
Intermediate Similarity	0.7195	NPC173080
Intermediate Similarity	0.7189	NPC5145
Intermediate Similarity	0.7175	NPC60621
Intermediate Similarity	0.717	NPC329747
Intermediate Similarity	0.717	NPC176538
Intermediate Similarity	0.715	NPC76748
Intermediate Similarity	0.7136	NPC121658
Intermediate Similarity	0.7136	NPC14651
Intermediate Similarity	0.7129	NPC84853
Intermediate Similarity	0.7123	NPC316981
Intermediate Similarity	0.7118	NPC469554
Intermediate Similarity	0.7117	NPC303658
Intermediate Similarity	0.711	NPC11464
Intermediate Similarity	0.7104	NPC274982
Intermediate Similarity	0.7104	NPC170114
Intermediate Similarity	0.7104	NPC288349
Intermediate Similarity	0.7104	NPC8022
Intermediate Similarity	0.7104	NPC470799
Intermediate Similarity	0.7101	NPC296527
Intermediate Similarity	0.7097	NPC82548
Intermediate Similarity	0.7092	NPC177404
Intermediate Similarity	0.7085	NPC476518
Intermediate Similarity	0.7074	NPC160666
Intermediate Similarity	0.7073	NPC84478
Intermediate Similarity	0.707	NPC476138
Intermediate Similarity	0.707	NPC245816
Intermediate Similarity	0.7064	NPC185782
Intermediate Similarity	0.7059	NPC470549
Intermediate Similarity	0.7053	NPC46580
Intermediate Similarity	0.7048	NPC226202
Intermediate Similarity	0.7037	NPC475070
Intermediate Similarity	0.7037	NPC470500
Intermediate Similarity	0.7027	NPC152768
Intermediate Similarity	0.7027	NPC148183
Intermediate Similarity	0.7019	NPC110741
Remote Similarity	0.6996	NPC473513
Remote Similarity	0.6995	NPC96890
Remote Similarity	0.6991	NPC475774
Remote Similarity	0.6991	NPC200836
Remote Similarity	0.6979	NPC99891
Remote Similarity	0.6978	NPC128115
Remote Similarity	0.6976	NPC118776
Remote Similarity	0.697	NPC101543
Remote Similarity	0.6968	NPC264176
Remote Similarity	0.6967	NPC106937
Remote Similarity	0.6966	NPC470784
Remote Similarity	0.6963	NPC187558
Remote Similarity	0.6957	NPC20249
Remote Similarity	0.6954	NPC322976
Remote Similarity	0.6954	NPC63338
Remote Similarity	0.6954	NPC324203
Remote Similarity	0.6944	NPC295898
Remote Similarity	0.6937	NPC266931
Remote Similarity	0.6935	NPC471178
Remote Similarity	0.6933	NPC17565
Remote Similarity	0.6931	NPC111624
Remote Similarity	0.693	NPC329793
Remote Similarity	0.693	NPC249040
Remote Similarity	0.6923	NPC208284
Remote Similarity	0.6923	NPC184680
Remote Similarity	0.6919	NPC59779
Remote Similarity	0.6919	NPC133140
Remote Similarity	0.6919	NPC124542
Remote Similarity	0.6919	NPC195268
Remote Similarity	0.6919	NPC471177
Remote Similarity	0.6913	NPC66777
Remote Similarity	0.6913	NPC471762
Remote Similarity	0.6912	NPC53144
Remote Similarity	0.6894	NPC30540
Remote Similarity	0.6894	NPC470785
Remote Similarity	0.6892	NPC202605
Remote Similarity	0.6892	NPC112206
Remote Similarity	0.6886	NPC65277
Remote Similarity	0.6884	NPC263439
Remote Similarity	0.6881	NPC476581
Remote Similarity	0.6881	NPC16452
Remote Similarity	0.6881	NPC36229
Remote Similarity	0.688	NPC295228
Remote Similarity	0.6869	NPC285635
Remote Similarity	0.6867	NPC141053
Remote Similarity	0.6864	NPC18348
Remote Similarity	0.6861	NPC478074
Remote Similarity	0.686	NPC176127
Remote Similarity	0.6856	NPC21638
Remote Similarity	0.6852	NPC477019
Remote Similarity	0.6849	NPC476106
Remote Similarity	0.6844	NPC305984
Remote Similarity	0.6842	NPC171171
Remote Similarity	0.684	NPC194740
Remote Similarity	0.684	NPC324149
Remote Similarity	0.6837	NPC239954
Remote Similarity	0.6835	NPC223427
Remote Similarity	0.6829	NPC283152
Remote Similarity	0.6828	NPC472099
Remote Similarity	0.6826	NPC319232
Remote Similarity	0.6826	NPC24370
Remote Similarity	0.6822	NPC474183
Remote Similarity	0.682	NPC472434
Remote Similarity	0.6816	NPC296482
Remote Similarity	0.6816	NPC202768
Remote Similarity	0.6816	NPC53069
Remote Similarity	0.6812	NPC122436
Remote Similarity	0.6808	NPC198673
Remote Similarity	0.6808	NPC289786
Remote Similarity	0.6806	NPC476578
Remote Similarity	0.6806	NPC4071
Remote Similarity	0.6806	NPC18487
Remote Similarity	0.6806	NPC476582
Remote Similarity	0.6806	NPC287437
Remote Similarity	0.68	NPC476446
Remote Similarity	0.68	NPC78375
Remote Similarity	0.68	NPC469813
Remote Similarity	0.6795	NPC473105
Remote Similarity	0.6794	NPC15102
Remote Similarity	0.6794	NPC314002
Remote Similarity	0.6791	NPC243834
Remote Similarity	0.6791	NPC70956
Remote Similarity	0.6786	NPC26872
Remote Similarity	0.6786	NPC476287
Remote Similarity	0.6784	NPC313804
Remote Similarity	0.6784	NPC315804
Remote Similarity	0.6784	NPC25899
Remote Similarity	0.6782	NPC1527
Remote Similarity	0.6781	NPC260434
Remote Similarity	0.678	NPC150048
Remote Similarity	0.678	NPC203754
Remote Similarity	0.6777	NPC26543
Remote Similarity	0.6771	NPC242923
Remote Similarity	0.6769	NPC280272
Remote Similarity	0.6768	NPC26850
Remote Similarity	0.6761	NPC99666
Remote Similarity	0.6759	NPC168911
Remote Similarity	0.6754	NPC132642
Remote Similarity	0.6751	NPC101350
Remote Similarity	0.6751	NPC63562
Remote Similarity	0.6746	NPC204717
Remote Similarity	0.6746	NPC284559
Remote Similarity	0.6746	NPC62069
Remote Similarity	0.6746	NPC284678
Remote Similarity	0.6745	NPC95783
Remote Similarity	0.6745	NPC134079
Remote Similarity	0.6743	NPC31930
Remote Similarity	0.6742	NPC313189
Remote Similarity	0.6742	NPC316403
Remote Similarity	0.6741	NPC128084
Remote Similarity	0.6741	NPC472098
Remote Similarity	0.674	NPC473041
Remote Similarity	0.6737	NPC477549
Remote Similarity	0.673	NPC74382
Remote Similarity	0.673	NPC206251
Remote Similarity	0.6729	NPC79293
Remote Similarity	0.6729	NPC279401
Remote Similarity	0.6728	NPC476167
Remote Similarity	0.6726	NPC477110
Remote Similarity	0.6726	NPC85273
Remote Similarity	0.6726	NPC471304
Remote Similarity	0.6724	NPC244536
Remote Similarity	0.6724	NPC473185
Remote Similarity	0.6724	NPC157931

Drug Structure

NPD3570 OpenBabel08211703112D 31 34 0 0 1 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 1.7248 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 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1945 2.8838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8855 1.9328 0.0000 C 0 0 2 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 2.4680 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 -4.5546 1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4817 4.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8418 2.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 0.2386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 18 2 0 0 0 0 14 23 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 6 0 0 0 17 26 1 1 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 3 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018013
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11349170
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.20
ALogP	-2.7466
MLogP	2.67
XLogP	1.093
HDA	7
HBD	3
Rotatable Bonds	7
TPSA	100.4
RO5 Violation	0