NPASS drugs

Drug Information

Drug ID:	NPD6285
Drug Name:	Gsk163090
Molecular Formula:	C25H29N5O
Canonical SMILES:	Cc1ccc2c(n1)cccc2N1CCN(CC1)CCc1cccc(c1)N1CCN=C1O
Standard InCHI:	InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31)
Standard InCHIKey:	ANGUXJDGJCHGOG-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6285

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	479
0.1-0.2	5561
0.2-0.3	14506
0.3-0.4	6104
0.4-0.5	1932
0.5-0.6	1522
0.6-0.7	683
0.7-0.8	103
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	0.7871	NPC20144
Intermediate Similarity	0.7688	NPC40070
Intermediate Similarity	0.7677	NPC88097
Intermediate Similarity	0.7662	NPC314102
Intermediate Similarity	0.7662	NPC251722
Intermediate Similarity	0.7654	NPC476219
Intermediate Similarity	0.7639	NPC162689
Intermediate Similarity	0.7639	NPC54102
Intermediate Similarity	0.7622	NPC474880
Intermediate Similarity	0.7622	NPC221786
Intermediate Similarity	0.7622	NPC475990
Intermediate Similarity	0.7576	NPC229173
Intermediate Similarity	0.7569	NPC81561
Intermediate Similarity	0.7568	NPC122718
Intermediate Similarity	0.7564	NPC104483
Intermediate Similarity	0.7547	NPC204141
Intermediate Similarity	0.7545	NPC195507
Intermediate Similarity	0.7545	NPC2165
Intermediate Similarity	0.7532	NPC198988
Intermediate Similarity	0.75	NPC148140
Intermediate Similarity	0.7486	NPC272458
Intermediate Similarity	0.7486	NPC472294
Intermediate Similarity	0.7485	NPC297034
Intermediate Similarity	0.747	NPC81229
Intermediate Similarity	0.747	NPC255229
Intermediate Similarity	0.7453	NPC21605
Intermediate Similarity	0.7438	NPC469525
Intermediate Similarity	0.7425	NPC194881
Intermediate Similarity	0.7405	NPC284635
Intermediate Similarity	0.7405	NPC59084
Intermediate Similarity	0.7372	NPC325252
Intermediate Similarity	0.7362	NPC33421
Intermediate Similarity	0.7358	NPC63157
Intermediate Similarity	0.7358	NPC473868
Intermediate Similarity	0.7346	NPC470111
Intermediate Similarity	0.7333	NPC476297
Intermediate Similarity	0.7329	NPC470440
Intermediate Similarity	0.7326	NPC472123
Intermediate Similarity	0.731	NPC474897
Intermediate Similarity	0.7305	NPC6436
Intermediate Similarity	0.7297	NPC215519
Intermediate Similarity	0.7296	NPC2949
Intermediate Similarity	0.7296	NPC115611
Intermediate Similarity	0.7278	NPC21174
Intermediate Similarity	0.7278	NPC271797
Intermediate Similarity	0.7278	NPC169433
Intermediate Similarity	0.7267	NPC46358
Intermediate Similarity	0.7251	NPC317430
Intermediate Similarity	0.7241	NPC24594
Intermediate Similarity	0.7241	NPC472122
Intermediate Similarity	0.7222	NPC86288
Intermediate Similarity	0.7219	NPC225018
Intermediate Similarity	0.7219	NPC470203
Intermediate Similarity	0.7215	NPC125746
Intermediate Similarity	0.72	NPC326575
Intermediate Similarity	0.7193	NPC49217
Intermediate Similarity	0.7191	NPC21429
Intermediate Similarity	0.7186	NPC51054
Intermediate Similarity	0.7178	NPC478186
Intermediate Similarity	0.7176	NPC478182
Intermediate Similarity	0.7176	NPC469541
Intermediate Similarity	0.7168	NPC201634
Intermediate Similarity	0.716	NPC470204
Intermediate Similarity	0.7159	NPC133261
Intermediate Similarity	0.7143	NPC192209
Intermediate Similarity	0.7143	NPC280852
Intermediate Similarity	0.7123	NPC288232
Intermediate Similarity	0.7119	NPC472105
Intermediate Similarity	0.7119	NPC187827
Intermediate Similarity	0.7115	NPC471322
Intermediate Similarity	0.7115	NPC475450
Intermediate Similarity	0.7111	NPC141612
Intermediate Similarity	0.7111	NPC135601
Intermediate Similarity	0.7111	NPC17273
Intermediate Similarity	0.7108	NPC470233
Intermediate Similarity	0.7107	NPC150259
Intermediate Similarity	0.7103	NPC296163
Intermediate Similarity	0.7102	NPC157583
Intermediate Similarity	0.7101	NPC56765
Intermediate Similarity	0.7091	NPC288445
Intermediate Similarity	0.7081	NPC238499
Intermediate Similarity	0.7079	NPC477891
Intermediate Similarity	0.7076	NPC317105
Intermediate Similarity	0.7066	NPC138842
Intermediate Similarity	0.7066	NPC325903
Intermediate Similarity	0.7059	NPC122141
Intermediate Similarity	0.7051	NPC22079
Intermediate Similarity	0.7044	NPC218268
Intermediate Similarity	0.7041	NPC129721
Intermediate Similarity	0.7039	NPC472108
Intermediate Similarity	0.7039	NPC472110
Intermediate Similarity	0.7039	NPC472109
Intermediate Similarity	0.7039	NPC139291
Intermediate Similarity	0.703	NPC201380
Intermediate Similarity	0.703	NPC179787
Intermediate Similarity	0.7029	NPC161861
Intermediate Similarity	0.7022	NPC15840
Intermediate Similarity	0.7013	NPC476140
Intermediate Similarity	0.7013	NPC250361
Intermediate Similarity	0.7012	NPC314372
Intermediate Similarity	0.7011	NPC194411
Intermediate Similarity	0.7	NPC293487
Intermediate Similarity	0.7	NPC467063
Remote Similarity	0.6994	NPC190296
Remote Similarity	0.6994	NPC56233
Remote Similarity	0.6989	NPC189812
Remote Similarity	0.6989	NPC469938
Remote Similarity	0.6989	NPC317054
Remote Similarity	0.6989	NPC329688
Remote Similarity	0.6989	NPC471579
Remote Similarity	0.6988	NPC37548
Remote Similarity	0.6988	NPC321911
Remote Similarity	0.6987	NPC473587
Remote Similarity	0.6982	NPC476464
Remote Similarity	0.6977	NPC247987
Remote Similarity	0.6977	NPC478184
Remote Similarity	0.6974	NPC41174
Remote Similarity	0.697	NPC63545
Remote Similarity	0.6964	NPC281094
Remote Similarity	0.6962	NPC473930
Remote Similarity	0.6959	NPC44773
Remote Similarity	0.6959	NPC215584
Remote Similarity	0.6951	NPC242556
Remote Similarity	0.6946	NPC24678
Remote Similarity	0.6946	NPC105818
Remote Similarity	0.6943	NPC66699
Remote Similarity	0.6943	NPC475428
Remote Similarity	0.6932	NPC208060
Remote Similarity	0.6928	NPC469811
Remote Similarity	0.6923	NPC478077
Remote Similarity	0.6923	NPC473762
Remote Similarity	0.6923	NPC9856
Remote Similarity	0.6919	NPC471386
Remote Similarity	0.6914	NPC110126
Remote Similarity	0.6914	NPC73767
Remote Similarity	0.6914	NPC312092
Remote Similarity	0.691	NPC28848
Remote Similarity	0.691	NPC237188
Remote Similarity	0.691	NPC14325
Remote Similarity	0.6903	NPC476950
Remote Similarity	0.6901	NPC92796
Remote Similarity	0.6901	NPC135141
Remote Similarity	0.6901	NPC206819
Remote Similarity	0.6901	NPC318065
Remote Similarity	0.6899	NPC179365
Remote Similarity	0.6899	NPC256893
Remote Similarity	0.6897	NPC478183
Remote Similarity	0.6893	NPC37423
Remote Similarity	0.6893	NPC275305
Remote Similarity	0.6892	NPC143156
Remote Similarity	0.6891	NPC175916
Remote Similarity	0.6886	NPC187951
Remote Similarity	0.6883	NPC476322
Remote Similarity	0.6879	NPC476131
Remote Similarity	0.6879	NPC476118
Remote Similarity	0.6871	NPC469780
Remote Similarity	0.6871	NPC469784
Remote Similarity	0.6871	NPC469783
Remote Similarity	0.6871	NPC469768
Remote Similarity	0.6871	NPC469767
Remote Similarity	0.6871	NPC469761
Remote Similarity	0.6871	NPC187036
Remote Similarity	0.6871	NPC469779
Remote Similarity	0.6867	NPC143872
Remote Similarity	0.6864	NPC469786
Remote Similarity	0.6864	NPC469765
Remote Similarity	0.6864	NPC469763
Remote Similarity	0.6864	NPC73952
Remote Similarity	0.6864	NPC469760
Remote Similarity	0.6864	NPC259644
Remote Similarity	0.6864	NPC25008
Remote Similarity	0.6854	NPC150048
Remote Similarity	0.6854	NPC121903
Remote Similarity	0.6854	NPC203754
Remote Similarity	0.6851	NPC143533
Remote Similarity	0.6851	NPC19679
Remote Similarity	0.6851	NPC472104
Remote Similarity	0.6848	NPC255909
Remote Similarity	0.6845	NPC53947
Remote Similarity	0.6842	NPC286427
Remote Similarity	0.6842	NPC236711
Remote Similarity	0.6837	NPC124636
Remote Similarity	0.6835	NPC69914
Remote Similarity	0.6835	NPC282398
Remote Similarity	0.6833	NPC16659
Remote Similarity	0.6829	NPC469766
Remote Similarity	0.6829	NPC277157
Remote Similarity	0.6826	NPC471957
Remote Similarity	0.6826	NPC477134
Remote Similarity	0.6824	NPC211572
Remote Similarity	0.6824	NPC470507
Remote Similarity	0.6824	NPC212376
Remote Similarity	0.6824	NPC80597
Remote Similarity	0.6824	NPC38736
Remote Similarity	0.6824	NPC70922
Remote Similarity	0.6824	NPC75540
Remote Similarity	0.6821	NPC478185
Remote Similarity	0.6818	NPC91895
Remote Similarity	0.6816	NPC68354
Remote Similarity	0.6813	NPC258480

Drug Structure

NPD6285 OpenBabel08211709092D 32 36 0 0 0 0 0 0 0 0999 V2000 7.7942 -5.5000 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 9.5263 -1.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 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 -1.5827 -0.3364 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 -0.9135 0.4067 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 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 0.6386 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -2.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 20 1 0 0 0 0 5 21 2 0 0 0 0 6 23 1 0 0 0 0 7 24 2 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 28 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 27 2 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	415.24
ALogP	0.504
MLogP	3.55
XLogP	5.439
HDA	6
HBD	1
Rotatable Bonds	7
TPSA	55.2
RO5 Violation	1