NPASS drugs

Drug Information

Drug ID:	NPD6615
Drug Name:
Molecular Formula:	C26H32ClN5O4
Canonical SMILES:	C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CC(C)(C)OCC1C(=Nc1cc(Cl)cc2c1[nH]c1c2ccnc1)O
Standard InCHI:	InChI=1S/C26H32ClN5O4/c1-15-10-31(11-16(2)36-15)23(33)12-32-14-26(3,4)35-13-22(32)25(34)30-20-8-17(27)7-19-18-5-6-28-9-21(18)29-24(19)20/h5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34)/t15-,16+,22?
Standard InCHIKey:	BQBAVNBXWBYXIF-XVQYUUQNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6615

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	337
0.1-0.2	2853
0.2-0.3	17308
0.3-0.4	6532
0.4-0.5	1564
0.5-0.6	1436
0.6-0.7	802
0.7-0.8	58
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	0.7524	NPC94752
Intermediate Similarity	0.7523	NPC281049
Intermediate Similarity	0.7477	NPC478158
Intermediate Similarity	0.7387	NPC478157
Intermediate Similarity	0.736	NPC477591
Intermediate Similarity	0.7336	NPC265576
Intermediate Similarity	0.7317	NPC11126
Intermediate Similarity	0.7304	NPC280852
Intermediate Similarity	0.7286	NPC213629
Intermediate Similarity	0.726	NPC228835
Intermediate Similarity	0.724	NPC162860
Intermediate Similarity	0.7237	NPC155444
Intermediate Similarity	0.7235	NPC475506
Intermediate Similarity	0.7205	NPC64216
Intermediate Similarity	0.7202	NPC155143
Intermediate Similarity	0.7188	NPC54744
Intermediate Similarity	0.7183	NPC316018
Intermediate Similarity	0.7183	NPC315617
Intermediate Similarity	0.7183	NPC314058
Intermediate Similarity	0.7183	NPC316359
Intermediate Similarity	0.7182	NPC475288
Intermediate Similarity	0.7176	NPC473640
Intermediate Similarity	0.7155	NPC56109
Intermediate Similarity	0.7155	NPC191382
Intermediate Similarity	0.715	NPC12649
Intermediate Similarity	0.7149	NPC54420
Intermediate Similarity	0.7143	NPC100321
Intermediate Similarity	0.7129	NPC139291
Intermediate Similarity	0.7129	NPC472108
Intermediate Similarity	0.7124	NPC251936
Intermediate Similarity	0.7124	NPC470731
Intermediate Similarity	0.7123	NPC193761
Intermediate Similarity	0.7118	NPC471506
Intermediate Similarity	0.7116	NPC294693
Intermediate Similarity	0.7112	NPC476491
Intermediate Similarity	0.7112	NPC476492
Intermediate Similarity	0.7097	NPC171317
Intermediate Similarity	0.7079	NPC478182
Intermediate Similarity	0.7079	NPC311276
Intermediate Similarity	0.7075	NPC17059
Intermediate Similarity	0.7072	NPC166492
Intermediate Similarity	0.7072	NPC473362
Intermediate Similarity	0.7067	NPC75634
Intermediate Similarity	0.7056	NPC473763
Intermediate Similarity	0.7056	NPC117244
Intermediate Similarity	0.7045	NPC472843
Intermediate Similarity	0.7045	NPC476874
Intermediate Similarity	0.7041	NPC201380
Intermediate Similarity	0.7041	NPC179787
Intermediate Similarity	0.7039	NPC161861
Intermediate Similarity	0.7033	NPC314919
Intermediate Similarity	0.7024	NPC116961
Intermediate Similarity	0.7022	NPC320968
Intermediate Similarity	0.7019	NPC68354
Intermediate Similarity	0.7014	NPC317701
Intermediate Similarity	0.7009	NPC107077
Intermediate Similarity	0.7009	NPC223791
Intermediate Similarity	0.7005	NPC321911
Remote Similarity	0.6995	NPC40779
Remote Similarity	0.6995	NPC478184
Remote Similarity	0.699	NPC63545
Remote Similarity	0.6987	NPC473310
Remote Similarity	0.6986	NPC313421
Remote Similarity	0.6986	NPC293917
Remote Similarity	0.6985	NPC325903
Remote Similarity	0.6977	NPC243716
Remote Similarity	0.6974	NPC472027
Remote Similarity	0.6967	NPC472110
Remote Similarity	0.6967	NPC472109
Remote Similarity	0.6967	NPC48938
Remote Similarity	0.6957	NPC472123
Remote Similarity	0.6954	NPC469811
Remote Similarity	0.6952	NPC24864
Remote Similarity	0.6949	NPC475859
Remote Similarity	0.6949	NPC475969
Remote Similarity	0.6941	NPC470499
Remote Similarity	0.694	NPC312942
Remote Similarity	0.694	NPC327095
Remote Similarity	0.6939	NPC470440
Remote Similarity	0.6938	NPC472845
Remote Similarity	0.6934	NPC284678
Remote Similarity	0.6934	NPC165495
Remote Similarity	0.6931	NPC293487
Remote Similarity	0.693	NPC250835
Remote Similarity	0.6927	NPC56233
Remote Similarity	0.6927	NPC160105
Remote Similarity	0.6923	NPC275305
Remote Similarity	0.6923	NPC37423
Remote Similarity	0.6919	NPC191415
Remote Similarity	0.691	NPC40455
Remote Similarity	0.6908	NPC470498
Remote Similarity	0.6907	NPC477175
Remote Similarity	0.6907	NPC470730
Remote Similarity	0.69	NPC470732
Remote Similarity	0.6897	NPC229173
Remote Similarity	0.6894	NPC475258
Remote Similarity	0.6887	NPC102755
Remote Similarity	0.6886	NPC473757
Remote Similarity	0.6881	NPC236711
Remote Similarity	0.6881	NPC469762
Remote Similarity	0.6878	NPC470497
Remote Similarity	0.6864	NPC297862
Remote Similarity	0.6864	NPC212213
Remote Similarity	0.6863	NPC470203
Remote Similarity	0.686	NPC194411
Remote Similarity	0.6853	NPC314372
Remote Similarity	0.6852	NPC95783
Remote Similarity	0.6851	NPC319232
Remote Similarity	0.6851	NPC24370
Remote Similarity	0.685	NPC470233
Remote Similarity	0.6849	NPC165743
Remote Similarity	0.6847	NPC474880
Remote Similarity	0.6847	NPC221786
Remote Similarity	0.6845	NPC478183
Remote Similarity	0.6844	NPC323927
Remote Similarity	0.6842	NPC75726
Remote Similarity	0.6842	NPC110602
Remote Similarity	0.6842	NPC31385
Remote Similarity	0.6838	NPC476817
Remote Similarity	0.6832	NPC469785
Remote Similarity	0.6832	NPC476464
Remote Similarity	0.683	NPC473376
Remote Similarity	0.683	NPC214827
Remote Similarity	0.683	NPC314930
Remote Similarity	0.6829	NPC476446
Remote Similarity	0.6829	NPC78375
Remote Similarity	0.6829	NPC469813
Remote Similarity	0.6825	NPC176199
Remote Similarity	0.6825	NPC215795
Remote Similarity	0.6822	NPC99939
Remote Similarity	0.6822	NPC308931
Remote Similarity	0.682	NPC323198
Remote Similarity	0.6816	NPC469786
Remote Similarity	0.6816	NPC73952
Remote Similarity	0.6816	NPC469763
Remote Similarity	0.6816	NPC259644
Remote Similarity	0.6816	NPC469760
Remote Similarity	0.6816	NPC25008
Remote Similarity	0.6816	NPC469765
Remote Similarity	0.6814	NPC470204
Remote Similarity	0.6814	NPC122141
Remote Similarity	0.6812	NPC221100
Remote Similarity	0.6812	NPC234078
Remote Similarity	0.6812	NPC63751
Remote Similarity	0.681	NPC472122
Remote Similarity	0.681	NPC24594
Remote Similarity	0.6809	NPC19170
Remote Similarity	0.68	NPC24678
Remote Similarity	0.68	NPC105818
Remote Similarity	0.6798	NPC299594
Remote Similarity	0.6794	NPC314603
Remote Similarity	0.6792	NPC91179
Remote Similarity	0.6792	NPC16659
Remote Similarity	0.6792	NPC472105
Remote Similarity	0.6792	NPC187827
Remote Similarity	0.6791	NPC235684
Remote Similarity	0.6791	NPC62749
Remote Similarity	0.6787	NPC239954
Remote Similarity	0.6782	NPC80597
Remote Similarity	0.6782	NPC211572
Remote Similarity	0.6782	NPC70922
Remote Similarity	0.6782	NPC75540
Remote Similarity	0.6782	NPC212376
Remote Similarity	0.678	NPC475338
Remote Similarity	0.678	NPC909
Remote Similarity	0.678	NPC478185
Remote Similarity	0.6779	NPC91895
Remote Similarity	0.6779	NPC32534
Remote Similarity	0.6778	NPC89987
Remote Similarity	0.6777	NPC59269
Remote Similarity	0.6777	NPC478029
Remote Similarity	0.6774	NPC469470
Remote Similarity	0.6774	NPC324091
Remote Similarity	0.6774	NPC469501
Remote Similarity	0.6771	NPC300183
Remote Similarity	0.6767	NPC477714
Remote Similarity	0.6765	NPC56765
Remote Similarity	0.6763	NPC49954
Remote Similarity	0.6763	NPC474561
Remote Similarity	0.6763	NPC54988
Remote Similarity	0.6762	NPC469938
Remote Similarity	0.6758	NPC198673
Remote Similarity	0.6756	NPC470500
Remote Similarity	0.6751	NPC190296
Remote Similarity	0.675	NPC323752
Remote Similarity	0.6748	NPC21174
Remote Similarity	0.6748	NPC271797
Remote Similarity	0.6748	NPC317105
Remote Similarity	0.6745	NPC133261
Remote Similarity	0.6745	NPC265710
Remote Similarity	0.6744	NPC15102
Remote Similarity	0.674	NPC475024
Remote Similarity	0.6736	NPC474877
Remote Similarity	0.6733	NPC200214
Remote Similarity	0.6731	NPC317430
Remote Similarity	0.673	NPC203754
Remote Similarity	0.673	NPC150048
Remote Similarity	0.6729	NPC83381
Remote Similarity	0.6728	NPC175474
Remote Similarity	0.6724	NPC477715

Drug Structure

NPD6615 OpenBabel08211710072D 38 42 0 0 1 0 0 0 0 0999 V2000 2.1213 4.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 2.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0782 -0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 -2.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 2.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 1.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 3.6459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3133 2.6278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5393 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -1.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 -2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 -0.8173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4834 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -1.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 -4.5760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 0.9299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -0.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -2.5399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 1.9233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 0.0962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 1.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -0.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 3.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 -0.4505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -0.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 18 2 0 0 0 0 6 28 2 0 0 0 0 7 17 2 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 23 1 0 0 0 0 12 32 1 0 0 0 0 13 22 1 0 0 0 0 13 35 1 0 0 0 0 14 26 1 0 0 0 0 14 32 1 0 0 0 0 15 1 1 1 0 0 0 15 36 1 0 0 0 0 16 2 1 1 0 0 0 16 36 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 24 2 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 32 1 0 0 0 0 23 31 1 0 0 0 0 23 33 2 0 0 0 0 24 29 1 0 0 0 0 25 30 2 3 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 29 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000575
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603702
ChEBI
CAS Number

Drug Properties

Molecular Weight	513.21
ALogP	-0.4041
MLogP	3.22
XLogP	2.128
HDA	9
HBD	2
Rotatable Bonds	11
TPSA	103.28
RO5 Violation	0