NPASS drugs

Drug Information

Drug ID:	NPD6204
Drug Name:
Molecular Formula:	C25H25N3O2
Canonical SMILES:	O[C@H]1CCCC[C@@H]1n1cnc2c(c1=O)cc(c1c2cccc1)Cc1ccc(nc1)C
Standard InCHI:	InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1
Standard InCHIKey:	JUVQLZBJFOGEEO-GOTSBHOMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6204

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	272
0.1-0.2	1540
0.2-0.3	9212
0.3-0.4	13963
0.4-0.5	3035
0.5-0.6	1654
0.6-0.7	1150
0.7-0.8	63
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	0.8038	NPC471192
Intermediate Similarity	0.7981	NPC6865
Intermediate Similarity	0.7981	NPC153980
Intermediate Similarity	0.7933	NPC72956
Intermediate Similarity	0.781	NPC471193
Intermediate Similarity	0.781	NPC471194
Intermediate Similarity	0.7513	NPC70949
Intermediate Similarity	0.7464	NPC328318
Intermediate Similarity	0.7464	NPC328596
Intermediate Similarity	0.745	NPC21429
Intermediate Similarity	0.7441	NPC471191
Intermediate Similarity	0.7374	NPC157583
Intermediate Similarity	0.7374	NPC237188
Intermediate Similarity	0.7371	NPC114637
Intermediate Similarity	0.7289	NPC116622
Intermediate Similarity	0.7277	NPC317373
Intermediate Similarity	0.7251	NPC300183
Intermediate Similarity	0.7233	NPC473763
Intermediate Similarity	0.7233	NPC117244
Intermediate Similarity	0.723	NPC327592
Intermediate Similarity	0.7225	NPC49547
Intermediate Similarity	0.721	NPC208522
Intermediate Similarity	0.72	NPC74575
Intermediate Similarity	0.7192	NPC228835
Intermediate Similarity	0.7186	NPC139763
Intermediate Similarity	0.7186	NPC469529
Intermediate Similarity	0.7164	NPC248462
Intermediate Similarity	0.7136	NPC255909
Intermediate Similarity	0.7129	NPC471997
Intermediate Similarity	0.7124	NPC72905
Intermediate Similarity	0.7115	NPC216550
Intermediate Similarity	0.7114	NPC68354
Intermediate Similarity	0.7109	NPC474916
Intermediate Similarity	0.7101	NPC95783
Intermediate Similarity	0.7093	NPC56109
Intermediate Similarity	0.7093	NPC191382
Intermediate Similarity	0.7092	NPC265100
Intermediate Similarity	0.7079	NPC11126
Intermediate Similarity	0.7075	NPC81535
Intermediate Similarity	0.7056	NPC477549
Intermediate Similarity	0.705	NPC477976
Intermediate Similarity	0.7045	NPC317752
Intermediate Similarity	0.7044	NPC88110
Intermediate Similarity	0.7044	NPC73994
Intermediate Similarity	0.7044	NPC24864
Intermediate Similarity	0.7041	NPC242116
Intermediate Similarity	0.7039	NPC17273
Intermediate Similarity	0.7039	NPC94752
Intermediate Similarity	0.7039	NPC135601
Intermediate Similarity	0.7039	NPC472207
Intermediate Similarity	0.7039	NPC141612
Intermediate Similarity	0.7031	NPC477112
Intermediate Similarity	0.7024	NPC477003
Intermediate Similarity	0.7024	NPC467063
Intermediate Similarity	0.7015	NPC293216
Intermediate Similarity	0.7015	NPC37423
Intermediate Similarity	0.7015	NPC275305
Intermediate Similarity	0.7014	NPC128244
Intermediate Similarity	0.701	NPC51054
Intermediate Similarity	0.7005	NPC478182
Intermediate Similarity	0.7005	NPC17059
Intermediate Similarity	0.7004	NPC470018
Intermediate Similarity	0.7	NPC267343
Intermediate Similarity	0.7	NPC318299
Remote Similarity	0.6996	NPC477714
Remote Similarity	0.6995	NPC176199
Remote Similarity	0.6995	NPC215795
Remote Similarity	0.699	NPC133003
Remote Similarity	0.6986	NPC476460
Remote Similarity	0.6981	NPC229332
Remote Similarity	0.698	NPC150048
Remote Similarity	0.698	NPC203754
Remote Similarity	0.6961	NPC61011
Remote Similarity	0.6953	NPC470022
Remote Similarity	0.6951	NPC477715
Remote Similarity	0.6949	NPC142385
Remote Similarity	0.6948	NPC34837
Remote Similarity	0.6947	NPC220851
Remote Similarity	0.6946	NPC64436
Remote Similarity	0.6944	NPC317701
Remote Similarity	0.6942	NPC46895
Remote Similarity	0.6942	NPC207851
Remote Similarity	0.6941	NPC162860
Remote Similarity	0.6938	NPC154339
Remote Similarity	0.692	NPC281049
Remote Similarity	0.6919	NPC138293
Remote Similarity	0.6919	NPC113056
Remote Similarity	0.6917	NPC137353
Remote Similarity	0.6912	NPC12649
Remote Similarity	0.6909	NPC470020
Remote Similarity	0.6901	NPC167710
Remote Similarity	0.69	NPC257851
Remote Similarity	0.6898	NPC169433
Remote Similarity	0.6893	NPC470205
Remote Similarity	0.6893	NPC159125
Remote Similarity	0.6887	NPC181502
Remote Similarity	0.6887	NPC294693
Remote Similarity	0.6887	NPC85066
Remote Similarity	0.6886	NPC245756
Remote Similarity	0.6875	NPC90415
Remote Similarity	0.6872	NPC47190
Remote Similarity	0.6872	NPC155444
Remote Similarity	0.6872	NPC209362
Remote Similarity	0.6867	NPC170751
Remote Similarity	0.6866	NPC98715
Remote Similarity	0.6866	NPC194411
Remote Similarity	0.6864	NPC478158
Remote Similarity	0.6863	NPC284775
Remote Similarity	0.6863	NPC83774
Remote Similarity	0.6861	NPC478157
Remote Similarity	0.686	NPC165495
Remote Similarity	0.6856	NPC70406
Remote Similarity	0.6854	NPC472116
Remote Similarity	0.6853	NPC293487
Remote Similarity	0.6853	NPC80681
Remote Similarity	0.6852	NPC471944
Remote Similarity	0.6849	NPC54420
Remote Similarity	0.6847	NPC469938
Remote Similarity	0.6845	NPC470677
Remote Similarity	0.6845	NPC314102
Remote Similarity	0.6845	NPC113626
Remote Similarity	0.6845	NPC83214
Remote Similarity	0.6845	NPC251722
Remote Similarity	0.6842	NPC476817
Remote Similarity	0.6834	NPC478184
Remote Similarity	0.683	NPC147983
Remote Similarity	0.683	NPC177996
Remote Similarity	0.6826	NPC476491
Remote Similarity	0.6816	NPC54744
Remote Similarity	0.681	NPC103119
Remote Similarity	0.6808	NPC195239
Remote Similarity	0.6808	NPC157828
Remote Similarity	0.6802	NPC320968
Remote Similarity	0.6798	NPC216612
Remote Similarity	0.6796	NPC15840
Remote Similarity	0.6794	NPC478077
Remote Similarity	0.6792	NPC272458
Remote Similarity	0.6791	NPC212213
Remote Similarity	0.6791	NPC149708
Remote Similarity	0.6779	NPC470003
Remote Similarity	0.6779	NPC285923
Remote Similarity	0.6777	NPC324091
Remote Similarity	0.6776	NPC11445
Remote Similarity	0.6774	NPC132385
Remote Similarity	0.6773	NPC46225
Remote Similarity	0.6773	NPC225821
Remote Similarity	0.6771	NPC324445
Remote Similarity	0.6771	NPC75634
Remote Similarity	0.6769	NPC64216
Remote Similarity	0.6766	NPC470017
Remote Similarity	0.6766	NPC478183
Remote Similarity	0.6763	NPC191415
Remote Similarity	0.6763	NPC270515
Remote Similarity	0.6761	NPC304203
Remote Similarity	0.6758	NPC473376
Remote Similarity	0.6753	NPC157931
Remote Similarity	0.6751	NPC84317
Remote Similarity	0.6748	NPC213468
Remote Similarity	0.6746	NPC308931
Remote Similarity	0.6746	NPC99939
Remote Similarity	0.6745	NPC114974
Remote Similarity	0.6744	NPC90229
Remote Similarity	0.6743	NPC57398
Remote Similarity	0.6742	NPC127677
Remote Similarity	0.6742	NPC258062
Remote Similarity	0.6734	NPC215584
Remote Similarity	0.6734	NPC44773
Remote Similarity	0.6733	NPC63751
Remote Similarity	0.6731	NPC102755
Remote Similarity	0.6731	NPC243058
Remote Similarity	0.6731	NPC19679
Remote Similarity	0.6728	NPC121327
Remote Similarity	0.6724	NPC66777
Remote Similarity	0.6724	NPC471762
Remote Similarity	0.6721	NPC472846
Remote Similarity	0.6717	NPC213914
Remote Similarity	0.6716	NPC477975
Remote Similarity	0.6716	NPC471130
Remote Similarity	0.6716	NPC42372
Remote Similarity	0.6715	NPC300688
Remote Similarity	0.6715	NPC91179
Remote Similarity	0.6714	NPC474707
Remote Similarity	0.6713	NPC477041
Remote Similarity	0.6713	NPC239954
Remote Similarity	0.6713	NPC477044
Remote Similarity	0.6711	NPC237740
Remote Similarity	0.671	NPC473506
Remote Similarity	0.6709	NPC30456
Remote Similarity	0.6709	NPC89987
Remote Similarity	0.67	NPC32534
Remote Similarity	0.67	NPC471943
Remote Similarity	0.67	NPC478185
Remote Similarity	0.6699	NPC326575
Remote Similarity	0.6699	NPC258480
Remote Similarity	0.6699	NPC203635
Remote Similarity	0.6699	NPC151939
Remote Similarity	0.6697	NPC475506
Remote Similarity	0.6697	NPC243850
Remote Similarity	0.6695	NPC470730
Remote Similarity	0.6695	NPC477175

Drug Structure

NPD6204 OpenBabel08211709092D 31 35 0 0 1 0 0 0 0 0999 V2000 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 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 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 6.9282 -0.0000 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 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 15 28 1 0 0 0 0 16 26 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 8 1 1 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 6 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 30 2 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004412
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46207733
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.19
ALogP	-1.4864
MLogP	3.66
XLogP	5.398
HDA	5
HBD	1
Rotatable Bonds	5
TPSA	65.79
RO5 Violation	1