NPASS drugs

Drug Information

Drug ID:	NPD2433
Drug Name:
Molecular Formula:	C17H18N2O2
Canonical SMILES:	CCc1cc(CCc2nc3c(o2)cccc3)c(nc1C)O
Standard InCHI:	InChI=1S/C17H18N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,20)
Standard InCHIKey:	MHUVLRNBDLFMHQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2433

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	358
0.1-0.2	2088
0.2-0.3	9135
0.3-0.4	3030
0.4-0.5	10596
0.5-0.6	4443
0.6-0.7	1074
0.7-0.8	165
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	0.8093	NPC205372
Intermediate Similarity	0.7972	NPC97746
Intermediate Similarity	0.7944	NPC131885
Intermediate Similarity	0.7921	NPC230403
Intermediate Similarity	0.7846	NPC286195
Intermediate Similarity	0.7844	NPC314633
Intermediate Similarity	0.7818	NPC140296
Intermediate Similarity	0.7817	NPC161801
Intermediate Similarity	0.7783	NPC269367
Intermediate Similarity	0.7763	NPC160100
Intermediate Similarity	0.7749	NPC165964
Intermediate Similarity	0.7746	NPC146418
Intermediate Similarity	0.7742	NPC288987
Intermediate Similarity	0.7742	NPC298436
Intermediate Similarity	0.7696	NPC58209
Intermediate Similarity	0.7696	NPC184408
Intermediate Similarity	0.7679	NPC196718
Intermediate Similarity	0.7642	NPC321428
Intermediate Similarity	0.7639	NPC16066
Intermediate Similarity	0.7621	NPC477587
Intermediate Similarity	0.7621	NPC477589
Intermediate Similarity	0.7611	NPC34770
Intermediate Similarity	0.76	NPC102593
Intermediate Similarity	0.7573	NPC209981
Intermediate Similarity	0.7565	NPC166712
Intermediate Similarity	0.756	NPC220408
Intermediate Similarity	0.7555	NPC477585
Intermediate Similarity	0.7555	NPC477590
Intermediate Similarity	0.7555	NPC477586
Intermediate Similarity	0.7555	NPC477588
Intermediate Similarity	0.7553	NPC258048
Intermediate Similarity	0.7546	NPC38237
Intermediate Similarity	0.7543	NPC72715
Intermediate Similarity	0.7512	NPC39500
Intermediate Similarity	0.7512	NPC472286
Intermediate Similarity	0.7512	NPC472287
Intermediate Similarity	0.75	NPC187501
Intermediate Similarity	0.7489	NPC329631
Intermediate Similarity	0.7489	NPC179287
Intermediate Similarity	0.7477	NPC118228
Intermediate Similarity	0.7467	NPC274640
Intermediate Similarity	0.7467	NPC194740
Intermediate Similarity	0.7465	NPC472259
Intermediate Similarity	0.7451	NPC194040
Intermediate Similarity	0.7447	NPC203373
Intermediate Similarity	0.7431	NPC232225
Intermediate Similarity	0.7427	NPC144381
Intermediate Similarity	0.7419	NPC220337
Intermediate Similarity	0.7418	NPC317572
Intermediate Similarity	0.7411	NPC473449
Intermediate Similarity	0.7402	NPC42591
Intermediate Similarity	0.7401	NPC474688
Intermediate Similarity	0.7399	NPC144452
Intermediate Similarity	0.7393	NPC280714
Intermediate Similarity	0.7387	NPC323969
Intermediate Similarity	0.7387	NPC225279
Intermediate Similarity	0.7382	NPC188400
Intermediate Similarity	0.7382	NPC208364
Intermediate Similarity	0.7376	NPC174576
Intermediate Similarity	0.7371	NPC148889
Intermediate Similarity	0.7371	NPC475844
Intermediate Similarity	0.7366	NPC51388
Intermediate Similarity	0.7363	NPC283152
Intermediate Similarity	0.7356	NPC469961
Intermediate Similarity	0.7344	NPC185197
Intermediate Similarity	0.7342	NPC208084
Intermediate Similarity	0.7342	NPC67401
Intermediate Similarity	0.7331	NPC196449
Intermediate Similarity	0.7331	NPC314222
Intermediate Similarity	0.733	NPC312645
Intermediate Similarity	0.733	NPC206186
Intermediate Similarity	0.7325	NPC474701
Intermediate Similarity	0.7325	NPC217176
Intermediate Similarity	0.7321	NPC216612
Intermediate Similarity	0.7317	NPC241025
Intermediate Similarity	0.7315	NPC270918
Intermediate Similarity	0.7308	NPC291609
Intermediate Similarity	0.7306	NPC474428
Intermediate Similarity	0.7295	NPC110741
Intermediate Similarity	0.7289	NPC94842
Intermediate Similarity	0.7285	NPC322064
Intermediate Similarity	0.7284	NPC230683
Intermediate Similarity	0.7265	NPC124300
Intermediate Similarity	0.7264	NPC472284
Intermediate Similarity	0.726	NPC87413
Intermediate Similarity	0.7257	NPC173250
Intermediate Similarity	0.7247	NPC101312
Intermediate Similarity	0.7243	NPC282346
Intermediate Similarity	0.7235	NPC283117
Intermediate Similarity	0.7232	NPC150239
Intermediate Similarity	0.7232	NPC469439
Intermediate Similarity	0.7229	NPC182222
Intermediate Similarity	0.7229	NPC39370
Intermediate Similarity	0.7228	NPC288943
Intermediate Similarity	0.7222	NPC132539
Intermediate Similarity	0.7217	NPC141454
Intermediate Similarity	0.7217	NPC473186
Intermediate Similarity	0.7197	NPC473800
Intermediate Similarity	0.7195	NPC89508
Intermediate Similarity	0.7184	NPC320394
Intermediate Similarity	0.7182	NPC294375
Intermediate Similarity	0.7178	NPC303225
Intermediate Similarity	0.7176	NPC475774
Intermediate Similarity	0.7175	NPC293151
Intermediate Similarity	0.7173	NPC310618
Intermediate Similarity	0.7172	NPC118511
Intermediate Similarity	0.7163	NPC470586
Intermediate Similarity	0.7156	NPC193238
Intermediate Similarity	0.7156	NPC475190
Intermediate Similarity	0.7156	NPC54066
Intermediate Similarity	0.715	NPC128823
Intermediate Similarity	0.7149	NPC53534
Intermediate Similarity	0.7149	NPC120513
Intermediate Similarity	0.7143	NPC247803
Intermediate Similarity	0.7143	NPC303658
Intermediate Similarity	0.713	NPC66815
Intermediate Similarity	0.7123	NPC287208
Intermediate Similarity	0.7123	NPC39679
Intermediate Similarity	0.7117	NPC250448
Intermediate Similarity	0.7117	NPC236668
Intermediate Similarity	0.711	NPC45190
Intermediate Similarity	0.711	NPC300156
Intermediate Similarity	0.7106	NPC41501
Intermediate Similarity	0.7106	NPC168922
Intermediate Similarity	0.7101	NPC62069
Intermediate Similarity	0.71	NPC260434
Intermediate Similarity	0.7097	NPC165599
Intermediate Similarity	0.7094	NPC15801
Intermediate Similarity	0.709	NPC129897
Intermediate Similarity	0.7087	NPC118776
Intermediate Similarity	0.7085	NPC146976
Intermediate Similarity	0.7078	NPC249583
Intermediate Similarity	0.7078	NPC4687
Intermediate Similarity	0.7078	NPC53344
Intermediate Similarity	0.7075	NPC279401
Intermediate Similarity	0.7075	NPC79293
Intermediate Similarity	0.7074	NPC470018
Intermediate Similarity	0.7072	NPC203168
Intermediate Similarity	0.7072	NPC264176
Intermediate Similarity	0.7071	NPC322644
Intermediate Similarity	0.707	NPC18487
Intermediate Similarity	0.7061	NPC122436
Intermediate Similarity	0.7059	NPC208522
Intermediate Similarity	0.7059	NPC219664
Intermediate Similarity	0.7051	NPC57453
Intermediate Similarity	0.7051	NPC295898
Intermediate Similarity	0.7051	NPC57398
Intermediate Similarity	0.7048	NPC221873
Intermediate Similarity	0.7048	NPC280799
Intermediate Similarity	0.7048	NPC198503
Intermediate Similarity	0.7047	NPC257142
Intermediate Similarity	0.7045	NPC152620
Intermediate Similarity	0.7043	NPC478078
Intermediate Similarity	0.7043	NPC257851
Intermediate Similarity	0.704	NPC324361
Intermediate Similarity	0.704	NPC476287
Intermediate Similarity	0.7022	NPC305984
Intermediate Similarity	0.7018	NPC478141
Intermediate Similarity	0.7017	NPC316224
Intermediate Similarity	0.7014	NPC209769
Intermediate Similarity	0.7009	NPC477979
Intermediate Similarity	0.7008	NPC172355
Intermediate Similarity	0.7004	NPC128115
Intermediate Similarity	0.7004	NPC174760
Intermediate Similarity	0.7	NPC1608
Intermediate Similarity	0.7	NPC66083
Remote Similarity	0.6996	NPC49547
Remote Similarity	0.699	NPC67659
Remote Similarity	0.6988	NPC227824
Remote Similarity	0.6988	NPC470042
Remote Similarity	0.6987	NPC78609
Remote Similarity	0.6987	NPC322482
Remote Similarity	0.6982	NPC470020
Remote Similarity	0.6978	NPC470799
Remote Similarity	0.6978	NPC8022
Remote Similarity	0.6976	NPC84347
Remote Similarity	0.6971	NPC91868
Remote Similarity	0.6971	NPC63971
Remote Similarity	0.697	NPC186351
Remote Similarity	0.697	NPC157931
Remote Similarity	0.697	NPC74575
Remote Similarity	0.697	NPC116573
Remote Similarity	0.6967	NPC472435
Remote Similarity	0.6967	NPC242928
Remote Similarity	0.6964	NPC215837
Remote Similarity	0.696	NPC313804
Remote Similarity	0.696	NPC315804
Remote Similarity	0.696	NPC473179
Remote Similarity	0.6949	NPC184680
Remote Similarity	0.6949	NPC6786
Remote Similarity	0.6947	NPC27041
Remote Similarity	0.6944	NPC112937
Remote Similarity	0.6941	NPC476098
Remote Similarity	0.6941	NPC223427
Remote Similarity	0.694	NPC471762
Remote Similarity	0.694	NPC66777
Remote Similarity	0.6939	NPC284348
Remote Similarity	0.6936	NPC208898
Remote Similarity	0.6933	NPC210296
Remote Similarity	0.6933	NPC50562

Drug Structure

NPD2433 OpenBabel08211702172D 22 24 0 0 0 0 0 0 0 0999 V2000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 0.8660 -0.5000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.2976 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 -0.0000 1.0000 0.0000 C 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 3.5116 2.9067 0.0000 N 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 2.7026 1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001377
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72352
ChEBI
CAS Number

Drug Properties

Molecular Weight	282.14
ALogP	-0.0936
MLogP	2.89
XLogP	4.308
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	59.15
RO5 Violation	0