NPASS drugs

Drug Information

Drug ID:	NPD3433
Drug Name:
Molecular Formula:	C19H21N3O
Canonical SMILES:	OC(=NC12CC3CC(C2)CC(C1)C3)c1cnc2c(n1)cccc2
Standard InCHI:	InChI=1S/C19H21N3O/c23-18(17-11-20-15-3-1-2-4-16(15)21-17)22-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2,(H,22,23)
Standard InCHIKey:	ZKFVOZCCAXQXBU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3433

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	408
0.1-0.2	4066
0.2-0.3	12978
0.3-0.4	8986
0.4-0.5	2167
0.5-0.6	1387
0.6-0.7	804
0.7-0.8	94
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	0.7763	NPC256893
Intermediate Similarity	0.764	NPC470111
Intermediate Similarity	0.7516	NPC314102
Intermediate Similarity	0.7516	NPC251722
Intermediate Similarity	0.7514	NPC150048
Intermediate Similarity	0.7514	NPC203754
Intermediate Similarity	0.75	NPC48938
Intermediate Similarity	0.7485	NPC288445
Intermediate Similarity	0.7471	NPC98187
Intermediate Similarity	0.7358	NPC169433
Intermediate Similarity	0.7356	NPC297034
Intermediate Similarity	0.7353	NPC478182
Intermediate Similarity	0.7351	NPC46358
Intermediate Similarity	0.7349	NPC325903
Intermediate Similarity	0.7288	NPC24864
Intermediate Similarity	0.7283	NPC194411
Intermediate Similarity	0.7278	NPC293487
Intermediate Similarity	0.7258	NPC265576
Intermediate Similarity	0.7256	NPC63545
Intermediate Similarity	0.7241	NPC201634
Intermediate Similarity	0.7235	NPC25899
Intermediate Similarity	0.7232	NPC176199
Intermediate Similarity	0.7232	NPC215795
Intermediate Similarity	0.7229	NPC105818
Intermediate Similarity	0.7229	NPC24678
Intermediate Similarity	0.7219	NPC313421
Intermediate Similarity	0.7212	NPC469811
Intermediate Similarity	0.7212	NPC201380
Intermediate Similarity	0.7212	NPC179787
Intermediate Similarity	0.7212	NPC477974
Intermediate Similarity	0.7211	NPC143156
Intermediate Similarity	0.7195	NPC159856
Intermediate Similarity	0.7195	NPC314372
Intermediate Similarity	0.7193	NPC48192
Intermediate Similarity	0.7176	NPC92796
Intermediate Similarity	0.7176	NPC135141
Intermediate Similarity	0.7175	NPC68354
Intermediate Similarity	0.7169	NPC321911
Intermediate Similarity	0.7168	NPC478183
Intermediate Similarity	0.7161	NPC471313
Intermediate Similarity	0.7161	NPC471311
Intermediate Similarity	0.716	NPC51054
Intermediate Similarity	0.7159	NPC275305
Intermediate Similarity	0.7159	NPC469938
Intermediate Similarity	0.7159	NPC37423
Intermediate Similarity	0.7151	NPC478184
Intermediate Similarity	0.7133	NPC91958
Intermediate Similarity	0.7126	NPC40070
Intermediate Similarity	0.7125	NPC328029
Intermediate Similarity	0.7124	NPC290094
Intermediate Similarity	0.7119	NPC280852
Intermediate Similarity	0.7118	NPC129721
Intermediate Similarity	0.7105	NPC182507
Intermediate Similarity	0.7099	NPC316811
Intermediate Similarity	0.7099	NPC315348
Intermediate Similarity	0.7099	NPC32002
Intermediate Similarity	0.7093	NPC225018
Intermediate Similarity	0.7093	NPC124542
Intermediate Similarity	0.7093	NPC478185
Intermediate Similarity	0.7093	NPC59779
Intermediate Similarity	0.7093	NPC471177
Intermediate Similarity	0.7081	NPC324149
Intermediate Similarity	0.7076	NPC56765
Intermediate Similarity	0.7074	NPC212213
Intermediate Similarity	0.7073	NPC190296
Intermediate Similarity	0.7072	NPC284678
Intermediate Similarity	0.7069	NPC56233
Intermediate Similarity	0.7067	NPC240136
Intermediate Similarity	0.7067	NPC297486
Intermediate Similarity	0.7067	NPC471402
Intermediate Similarity	0.7052	NPC317105
Intermediate Similarity	0.7041	NPC469760
Intermediate Similarity	0.7041	NPC469763
Intermediate Similarity	0.7041	NPC73952
Intermediate Similarity	0.7041	NPC469765
Intermediate Similarity	0.7041	NPC259644
Intermediate Similarity	0.7041	NPC469786
Intermediate Similarity	0.7041	NPC25008
Intermediate Similarity	0.7035	NPC131718
Intermediate Similarity	0.7031	NPC470505
Intermediate Similarity	0.7031	NPC470500
Intermediate Similarity	0.7031	NPC314930
Intermediate Similarity	0.7031	NPC214827
Intermediate Similarity	0.7029	NPC63751
Intermediate Similarity	0.7025	NPC282398
Intermediate Similarity	0.7018	NPC167635
Intermediate Similarity	0.7018	NPC236711
Intermediate Similarity	0.7011	NPC471178
Intermediate Similarity	0.7006	NPC477976
Intermediate Similarity	0.7	NPC70922
Intermediate Similarity	0.7	NPC75540
Intermediate Similarity	0.7	NPC211572
Intermediate Similarity	0.7	NPC80597
Intermediate Similarity	0.7	NPC212376
Remote Similarity	0.6995	NPC475288
Remote Similarity	0.6995	NPC314573
Remote Similarity	0.6994	NPC470203
Remote Similarity	0.6989	NPC32534
Remote Similarity	0.6989	NPC91895
Remote Similarity	0.6989	NPC314940
Remote Similarity	0.6989	NPC473764
Remote Similarity	0.6987	NPC169625
Remote Similarity	0.6987	NPC202957
Remote Similarity	0.6984	NPC474916
Remote Similarity	0.6983	NPC326575
Remote Similarity	0.6982	NPC470233
Remote Similarity	0.6981	NPC324611
Remote Similarity	0.6977	NPC41257
Remote Similarity	0.6975	NPC150259
Remote Similarity	0.6971	NPC49954
Remote Similarity	0.6971	NPC474561
Remote Similarity	0.697	NPC20144
Remote Similarity	0.6968	NPC476322
Remote Similarity	0.6962	NPC475105
Remote Similarity	0.6962	NPC329896
Remote Similarity	0.6962	NPC475090
Remote Similarity	0.6961	NPC266551
Remote Similarity	0.6961	NPC161887
Remote Similarity	0.6961	NPC219963
Remote Similarity	0.6959	NPC469785
Remote Similarity	0.6959	NPC166492
Remote Similarity	0.6959	NPC473362
Remote Similarity	0.6944	NPC12649
Remote Similarity	0.6943	NPC212125
Remote Similarity	0.6939	NPC5145
Remote Similarity	0.6936	NPC470204
Remote Similarity	0.6936	NPC122141
Remote Similarity	0.6932	NPC201700
Remote Similarity	0.6923	NPC475024
Remote Similarity	0.6919	NPC469762
Remote Similarity	0.6919	NPC193740
Remote Similarity	0.6919	NPC286427
Remote Similarity	0.6918	NPC69914
Remote Similarity	0.6914	NPC477975
Remote Similarity	0.6908	NPC143603
Remote Similarity	0.6908	NPC162689
Remote Similarity	0.6908	NPC54102
Remote Similarity	0.6899	NPC89490
Remote Similarity	0.6895	NPC192315
Remote Similarity	0.6895	NPC239954
Remote Similarity	0.6886	NPC86288
Remote Similarity	0.6882	NPC95783
Remote Similarity	0.6879	NPC206819
Remote Similarity	0.6879	NPC318065
Remote Similarity	0.6879	NPC477591
Remote Similarity	0.6875	NPC160105
Remote Similarity	0.6869	NPC193370
Remote Similarity	0.6862	NPC198673
Remote Similarity	0.6859	NPC122718
Remote Similarity	0.6859	NPC476167
Remote Similarity	0.6857	NPC102423
Remote Similarity	0.6857	NPC194640
Remote Similarity	0.6855	NPC476131
Remote Similarity	0.6854	NPC470498
Remote Similarity	0.6848	NPC469779
Remote Similarity	0.6848	NPC469784
Remote Similarity	0.6848	NPC469780
Remote Similarity	0.6848	NPC469767
Remote Similarity	0.6848	NPC469768
Remote Similarity	0.6848	NPC469783
Remote Similarity	0.6848	NPC469761
Remote Similarity	0.6848	NPC15102
Remote Similarity	0.6842	NPC81561
Remote Similarity	0.6839	NPC120798
Remote Similarity	0.6839	NPC215584
Remote Similarity	0.6839	NPC279918
Remote Similarity	0.6839	NPC329825
Remote Similarity	0.6839	NPC44773
Remote Similarity	0.6835	NPC306397
Remote Similarity	0.6831	NPC243058
Remote Similarity	0.6824	NPC53947
Remote Similarity	0.6821	NPC216643
Remote Similarity	0.6818	NPC124636
Remote Similarity	0.6816	NPC313791
Remote Similarity	0.6816	NPC314603
Remote Similarity	0.6815	NPC146373
Remote Similarity	0.6815	NPC166424
Remote Similarity	0.6815	NPC245244
Remote Similarity	0.6813	NPC300688
Remote Similarity	0.6811	NPC94752
Remote Similarity	0.681	NPC29702
Remote Similarity	0.681	NPC96102
Remote Similarity	0.6807	NPC469766
Remote Similarity	0.6806	NPC168911
Remote Similarity	0.6805	NPC471957
Remote Similarity	0.68	NPC282231
Remote Similarity	0.68	NPC79911
Remote Similarity	0.6796	NPC157583
Remote Similarity	0.6796	NPC59269
Remote Similarity	0.6796	NPC151939
Remote Similarity	0.6793	NPC467063
Remote Similarity	0.6793	NPC228835
Remote Similarity	0.6789	NPC128244
Remote Similarity	0.6788	NPC73767
Remote Similarity	0.6788	NPC104483
Remote Similarity	0.6786	NPC175916
Remote Similarity	0.678	NPC49217
Remote Similarity	0.6776	NPC148140
Remote Similarity	0.6774	NPC182570
Remote Similarity	0.6774	NPC265605

Drug Structure

NPD3433 OpenBabel08211703112D 24 28 0 0 1 0 0 0 0 0999 V2000 2.3818 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 2.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 1.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 0.5972 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2480 2.2703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3552 1.8703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7939 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 1.0455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.8335 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 -2.3818 0.4584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -1.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 20 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 3 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008540
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	7067728
ChEBI
CAS Number

Drug Properties

Molecular Weight	307.17
ALogP	-0.9104
MLogP	3.11
XLogP	4.276
HDA	4
HBD	1
Rotatable Bonds	3
TPSA	58.37
RO5 Violation	0