NPASS drugs

Drug Information

Drug ID:	NPD3583
Drug Name:	AR-12286
Molecular Formula:	C19H25N3O
Canonical SMILES:	CNC(C(=O)Nc1ccc2c(c1)ccnc2)CC1CCCCC1
Standard InCHI:	InChI=1S/C19H25N3O/c1-20-18(11-14-5-3-2-4-6-14)19(23)22-17-8-7-16-13-21-10-9-15(16)12-17/h7-10,12-14,18,20H,2-6,11H2,1H3,(H,22,23)
Standard InCHIKey:	LTUVKSFVINYKHZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3583

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	377
0.1-0.2	2750
0.2-0.3	12296
0.3-0.4	10788
0.4-0.5	1919
0.5-0.6	1596
0.6-0.7	908
0.7-0.8	255
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	0.8255	NPC282398
Intermediate Similarity	0.7988	NPC56765
Intermediate Similarity	0.7931	NPC228835
Intermediate Similarity	0.7907	NPC11126
Intermediate Similarity	0.7841	NPC94752
Intermediate Similarity	0.7821	NPC65408
Intermediate Similarity	0.7784	NPC308931
Intermediate Similarity	0.7784	NPC99939
Intermediate Similarity	0.7778	NPC161861
Intermediate Similarity	0.7771	NPC206819
Intermediate Similarity	0.7771	NPC318065
Intermediate Similarity	0.7765	NPC194411
Intermediate Similarity	0.7707	NPC251722
Intermediate Similarity	0.7707	NPC314102
Intermediate Similarity	0.7665	NPC41257
Intermediate Similarity	0.7658	NPC169433
Intermediate Similarity	0.7647	NPC56233
Intermediate Similarity	0.7633	NPC271797
Intermediate Similarity	0.7633	NPC90723
Intermediate Similarity	0.7633	NPC21174
Intermediate Similarity	0.763	NPC275305
Intermediate Similarity	0.763	NPC37423
Intermediate Similarity	0.7619	NPC44773
Intermediate Similarity	0.7619	NPC215584
Intermediate Similarity	0.7609	NPC34837
Intermediate Similarity	0.7605	NPC286427
Intermediate Similarity	0.7602	NPC70949
Intermediate Similarity	0.7598	NPC17059
Intermediate Similarity	0.7571	NPC470205
Intermediate Similarity	0.756	NPC80681
Intermediate Similarity	0.7545	NPC51054
Intermediate Similarity	0.7543	NPC68354
Intermediate Similarity	0.7543	NPC237188
Intermediate Similarity	0.7529	NPC478182
Intermediate Similarity	0.7528	NPC467063
Intermediate Similarity	0.7514	NPC191415
Intermediate Similarity	0.75	NPC213468
Intermediate Similarity	0.75	NPC469897
Intermediate Similarity	0.75	NPC215795
Intermediate Similarity	0.75	NPC176199
Intermediate Similarity	0.75	NPC317701
Intermediate Similarity	0.7486	NPC133003
Intermediate Similarity	0.7485	NPC467188
Intermediate Similarity	0.7485	NPC470440
Intermediate Similarity	0.7484	NPC329896
Intermediate Similarity	0.7484	NPC475105
Intermediate Similarity	0.7484	NPC475090
Intermediate Similarity	0.7471	NPC194881
Intermediate Similarity	0.7451	NPC166424
Intermediate Similarity	0.7451	NPC245244
Intermediate Similarity	0.7451	NPC146373
Intermediate Similarity	0.745	NPC143603
Intermediate Similarity	0.7443	NPC84827
Intermediate Similarity	0.7443	NPC284775
Intermediate Similarity	0.7443	NPC14113
Intermediate Similarity	0.7443	NPC145885
Intermediate Similarity	0.7432	NPC47190
Intermediate Similarity	0.743	NPC477003
Intermediate Similarity	0.7429	NPC293216
Intermediate Similarity	0.7427	NPC478184
Intermediate Similarity	0.7425	NPC325903
Intermediate Similarity	0.7419	NPC89490
Intermediate Similarity	0.741	NPC33421
Intermediate Similarity	0.7394	NPC105811
Intermediate Similarity	0.7394	NPC477974
Intermediate Similarity	0.7391	NPC326422
Intermediate Similarity	0.7386	NPC27740
Intermediate Similarity	0.7378	NPC314372
Intermediate Similarity	0.7377	NPC473763
Intermediate Similarity	0.7377	NPC117244
Intermediate Similarity	0.7377	NPC476460
Intermediate Similarity	0.7374	NPC102755
Intermediate Similarity	0.7365	NPC470233
Intermediate Similarity	0.7363	NPC103119
Intermediate Similarity	0.7363	NPC213629
Intermediate Similarity	0.7362	NPC190296
Intermediate Similarity	0.7353	NPC293487
Intermediate Similarity	0.7351	NPC294693
Intermediate Similarity	0.7349	NPC321911
Intermediate Similarity	0.7346	NPC469767
Intermediate Similarity	0.7346	NPC469761
Intermediate Similarity	0.7346	NPC469783
Intermediate Similarity	0.7346	NPC469779
Intermediate Similarity	0.7346	NPC469784
Intermediate Similarity	0.7346	NPC469780
Intermediate Similarity	0.7346	NPC469768
Intermediate Similarity	0.7345	NPC157583
Intermediate Similarity	0.7337	NPC216550
Intermediate Similarity	0.7333	NPC91958
Intermediate Similarity	0.7326	NPC265100
Intermediate Similarity	0.7322	NPC324091
Intermediate Similarity	0.7322	NPC95783
Intermediate Similarity	0.7321	NPC200214
Intermediate Similarity	0.7321	NPC251391
Intermediate Similarity	0.7314	NPC201634
Intermediate Similarity	0.7305	NPC24678
Intermediate Similarity	0.7305	NPC53947
Intermediate Similarity	0.7305	NPC105818
Intermediate Similarity	0.7303	NPC248462
Intermediate Similarity	0.7303	NPC126709
Intermediate Similarity	0.7303	NPC248041
Intermediate Similarity	0.7301	NPC469766
Intermediate Similarity	0.73	NPC155444
Intermediate Similarity	0.7291	NPC56109
Intermediate Similarity	0.7291	NPC191382
Intermediate Similarity	0.7289	NPC179787
Intermediate Similarity	0.7289	NPC469811
Intermediate Similarity	0.7289	NPC201380
Intermediate Similarity	0.7288	NPC267885
Intermediate Similarity	0.7284	NPC73767
Intermediate Similarity	0.7278	NPC101165
Intermediate Similarity	0.7273	NPC167710
Intermediate Similarity	0.7267	NPC84911
Intermediate Similarity	0.7263	NPC477042
Intermediate Similarity	0.7263	NPC16659
Intermediate Similarity	0.7241	NPC478183
Intermediate Similarity	0.7234	NPC171317
Intermediate Similarity	0.7232	NPC469938
Intermediate Similarity	0.7232	NPC110500
Intermediate Similarity	0.7232	NPC149155
Intermediate Similarity	0.7232	NPC203468
Intermediate Similarity	0.7229	NPC63545
Intermediate Similarity	0.7222	NPC470677
Intermediate Similarity	0.7219	NPC469765
Intermediate Similarity	0.7219	NPC25008
Intermediate Similarity	0.7219	NPC469760
Intermediate Similarity	0.7219	NPC259644
Intermediate Similarity	0.7219	NPC469763
Intermediate Similarity	0.7219	NPC469786
Intermediate Similarity	0.7219	NPC73952
Intermediate Similarity	0.7208	NPC46358
Intermediate Similarity	0.7207	NPC283219
Intermediate Similarity	0.7207	NPC265710
Intermediate Similarity	0.7205	NPC325252
Intermediate Similarity	0.7205	NPC96102
Intermediate Similarity	0.7205	NPC29886
Intermediate Similarity	0.7205	NPC261195
Intermediate Similarity	0.7202	NPC40070
Intermediate Similarity	0.7202	NPC54420
Intermediate Similarity	0.7196	NPC268744
Intermediate Similarity	0.7196	NPC153123
Intermediate Similarity	0.7196	NPC220797
Intermediate Similarity	0.7196	NPC474318
Intermediate Similarity	0.7196	NPC475914
Intermediate Similarity	0.7196	NPC201266
Intermediate Similarity	0.7193	NPC167635
Intermediate Similarity	0.7193	NPC193740
Intermediate Similarity	0.7186	NPC281049
Intermediate Similarity	0.7186	NPC470111
Intermediate Similarity	0.7178	NPC110126
Intermediate Similarity	0.7176	NPC212376
Intermediate Similarity	0.7176	NPC211572
Intermediate Similarity	0.7176	NPC70922
Intermediate Similarity	0.7176	NPC80597
Intermediate Similarity	0.7176	NPC209362
Intermediate Similarity	0.7176	NPC75540
Intermediate Similarity	0.7175	NPC477976
Intermediate Similarity	0.7174	NPC321708
Intermediate Similarity	0.717	NPC471322
Intermediate Similarity	0.7169	NPC159856
Intermediate Similarity	0.7168	NPC478185
Intermediate Similarity	0.7167	NPC469896
Intermediate Similarity	0.7167	NPC73994
Intermediate Similarity	0.7167	NPC91179
Intermediate Similarity	0.716	NPC70406
Intermediate Similarity	0.716	NPC105127
Intermediate Similarity	0.7159	NPC91895
Intermediate Similarity	0.7158	NPC17273
Intermediate Similarity	0.7158	NPC77241
Intermediate Similarity	0.7158	NPC135601
Intermediate Similarity	0.7158	NPC166209
Intermediate Similarity	0.7158	NPC141612
Intermediate Similarity	0.7158	NPC235684
Intermediate Similarity	0.7158	NPC13456
Intermediate Similarity	0.7158	NPC269203
Intermediate Similarity	0.7151	NPC240088
Intermediate Similarity	0.7151	NPC473380
Intermediate Similarity	0.7151	NPC135141
Intermediate Similarity	0.7151	NPC92796
Intermediate Similarity	0.7143	NPC123906
Intermediate Similarity	0.7143	NPC49954
Intermediate Similarity	0.7143	NPC474561
Intermediate Similarity	0.7143	NPC165495
Intermediate Similarity	0.7135	NPC476464
Intermediate Similarity	0.7128	NPC162860
Intermediate Similarity	0.7126	NPC317105
Intermediate Similarity	0.7126	NPC288838
Intermediate Similarity	0.712	NPC300183
Intermediate Similarity	0.7118	NPC281094
Intermediate Similarity	0.7112	NPC304203
Intermediate Similarity	0.7111	NPC219336
Intermediate Similarity	0.7105	NPC237414
Intermediate Similarity	0.7102	NPC78020
Intermediate Similarity	0.7102	NPC63751
Intermediate Similarity	0.7102	NPC201700
Intermediate Similarity	0.7098	NPC473376
Intermediate Similarity	0.7097	NPC290094
Intermediate Similarity	0.7095	NPC280852
Intermediate Similarity	0.7093	NPC216643
Intermediate Similarity	0.7093	NPC213914

Drug Structure

NPD3583 OpenBabel08211703112D 25 27 0 0 1 0 0 0 0 0999 V2000 3.4641 -3.0000 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 4.3301 -1.5000 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 -2.0000 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 0.8660 -0.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 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 1.7321 -2.0000 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 -0.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 21 2 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006043
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	311.20
ALogP	-1.5133
MLogP	3.11
XLogP	4.292
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	54.02
RO5 Violation	0