NPASS drugs

Drug Information

Drug ID:	NPD4429
Drug Name:	SKF-96067
Molecular Formula:	C21H22N2O2
Canonical SMILES:	CCCC(=O)c1cnc2c(c1Nc1ccccc1C)cccc2OC
Standard InCHI:	InChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3,(H,22,23)
Standard InCHIKey:	MAVJDLHBPIXVJL-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4429

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	391
0.1-0.2	2515
0.2-0.3	9824
0.3-0.4	2952
0.4-0.5	11556
0.5-0.6	2001
0.6-0.7	1337
0.7-0.8	296
0.8-0.85	17
0.85-0.9	1
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
High Similarity	0.8598	NPC49547
Intermediate Similarity	0.8498	NPC74575
Intermediate Similarity	0.8451	NPC470018
Intermediate Similarity	0.8396	NPC216612
Intermediate Similarity	0.838	NPC477112
Intermediate Similarity	0.8333	NPC142385
Intermediate Similarity	0.8296	NPC208522
Intermediate Similarity	0.8289	NPC53534
Intermediate Similarity	0.8243	NPC148889
Intermediate Similarity	0.8125	NPC72905
Intermediate Similarity	0.8091	NPC473186
Intermediate Similarity	0.8077	NPC152620
Intermediate Similarity	0.8073	NPC257851
Intermediate Similarity	0.8048	NPC470020
Intermediate Similarity	0.8027	NPC470022
Intermediate Similarity	0.8026	NPC270515
Intermediate Similarity	0.8018	NPC39370
Intermediate Similarity	0.8009	NPC187501
Intermediate Similarity	0.7982	NPC470017
Intermediate Similarity	0.7982	NPC161801
Intermediate Similarity	0.7962	NPC309845
Intermediate Similarity	0.7957	NPC137353
Intermediate Similarity	0.7936	NPC322482
Intermediate Similarity	0.7934	NPC39500
Intermediate Similarity	0.7928	NPC196718
Intermediate Similarity	0.7905	NPC193238
Intermediate Similarity	0.7883	NPC260434
Intermediate Similarity	0.788	NPC225279
Intermediate Similarity	0.7867	NPC472061
Intermediate Similarity	0.7854	NPC122436
Intermediate Similarity	0.785	NPC236668
Intermediate Similarity	0.7848	NPC132385
Intermediate Similarity	0.7848	NPC102593
Intermediate Similarity	0.7847	NPC245816
Intermediate Similarity	0.7847	NPC476138
Intermediate Similarity	0.7834	NPC288987
Intermediate Similarity	0.7832	NPC101350
Intermediate Similarity	0.7828	NPC478078
Intermediate Similarity	0.7814	NPC146976
Intermediate Similarity	0.7812	NPC329631
Intermediate Similarity	0.7808	NPC144452
Intermediate Similarity	0.7798	NPC323969
Intermediate Similarity	0.7788	NPC235685
Intermediate Similarity	0.7788	NPC184408
Intermediate Similarity	0.7762	NPC475774
Intermediate Similarity	0.7752	NPC208084
Intermediate Similarity	0.7748	NPC157931
Intermediate Similarity	0.7723	NPC474688
Intermediate Similarity	0.7721	NPC26679
Intermediate Similarity	0.771	NPC471304
Intermediate Similarity	0.7703	NPC19872
Intermediate Similarity	0.77	NPC287208
Intermediate Similarity	0.77	NPC477111
Intermediate Similarity	0.7699	NPC182222
Intermediate Similarity	0.7685	NPC476287
Intermediate Similarity	0.767	NPC230403
Intermediate Similarity	0.7664	NPC185782
Intermediate Similarity	0.7642	NPC41501
Intermediate Similarity	0.7637	NPC258048
Intermediate Similarity	0.7636	NPC276657
Intermediate Similarity	0.7634	NPC274640
Intermediate Similarity	0.7632	NPC15801
Intermediate Similarity	0.7629	NPC118511
Intermediate Similarity	0.7621	NPC196449
Intermediate Similarity	0.7621	NPC314222
Intermediate Similarity	0.7617	NPC266249
Intermediate Similarity	0.7607	NPC26543
Intermediate Similarity	0.7606	NPC45190
Intermediate Similarity	0.7606	NPC300156
Intermediate Similarity	0.7604	NPC162530
Intermediate Similarity	0.758	NPC469727
Intermediate Similarity	0.7568	NPC210434
Intermediate Similarity	0.756	NPC267928
Intermediate Similarity	0.756	NPC90229
Intermediate Similarity	0.7557	NPC472099
Intermediate Similarity	0.7546	NPC123839
Intermediate Similarity	0.7545	NPC96321
Intermediate Similarity	0.7533	NPC469554
Intermediate Similarity	0.7533	NPC101543
Intermediate Similarity	0.7524	NPC76748
Intermediate Similarity	0.7523	NPC477113
Intermediate Similarity	0.7511	NPC74360
Intermediate Similarity	0.75	NPC179287
Intermediate Similarity	0.75	NPC27041
Intermediate Similarity	0.75	NPC307963
Intermediate Similarity	0.7489	NPC118228
Intermediate Similarity	0.7489	NPC63971
Intermediate Similarity	0.7489	NPC91868
Intermediate Similarity	0.7488	NPC138370
Intermediate Similarity	0.7488	NPC92111
Intermediate Similarity	0.7488	NPC321428
Intermediate Similarity	0.7478	NPC246381
Intermediate Similarity	0.7478	NPC471762
Intermediate Similarity	0.7478	NPC240384
Intermediate Similarity	0.7477	NPC118940
Intermediate Similarity	0.7477	NPC94157
Intermediate Similarity	0.7476	NPC296527
Intermediate Similarity	0.7467	NPC253675
Intermediate Similarity	0.7466	NPC131885
Intermediate Similarity	0.7457	NPC475844
Intermediate Similarity	0.7455	NPC8022
Intermediate Similarity	0.7455	NPC470799
Intermediate Similarity	0.7454	NPC82548
Intermediate Similarity	0.7453	NPC176538
Intermediate Similarity	0.7445	NPC24019
Intermediate Similarity	0.7444	NPC60621
Intermediate Similarity	0.7435	NPC477549
Intermediate Similarity	0.7431	NPC208284
Intermediate Similarity	0.7424	NPC141053
Intermediate Similarity	0.7397	NPC219087
Intermediate Similarity	0.7397	NPC474428
Intermediate Similarity	0.7395	NPC327592
Intermediate Similarity	0.7395	NPC47059
Intermediate Similarity	0.7395	NPC274291
Intermediate Similarity	0.7395	NPC264166
Intermediate Similarity	0.7395	NPC285558
Intermediate Similarity	0.7395	NPC329708
Intermediate Similarity	0.7395	NPC118832
Intermediate Similarity	0.7395	NPC165349
Intermediate Similarity	0.7391	NPC24802
Intermediate Similarity	0.7391	NPC242928
Intermediate Similarity	0.7381	NPC135950
Intermediate Similarity	0.738	NPC207686
Intermediate Similarity	0.7378	NPC51388
Intermediate Similarity	0.7376	NPC36405
Intermediate Similarity	0.7376	NPC477110
Intermediate Similarity	0.7373	NPC171787
Intermediate Similarity	0.7371	NPC315957
Intermediate Similarity	0.7368	NPC195268
Intermediate Similarity	0.7368	NPC133140
Intermediate Similarity	0.7366	NPC280799
Intermediate Similarity	0.7361	NPC317373
Intermediate Similarity	0.7356	NPC469489
Intermediate Similarity	0.7353	NPC474798
Intermediate Similarity	0.7352	NPC146418
Intermediate Similarity	0.7348	NPC180504
Intermediate Similarity	0.7331	NPC178858
Intermediate Similarity	0.733	NPC282103
Intermediate Similarity	0.7327	NPC283117
Intermediate Similarity	0.7327	NPC4687
Intermediate Similarity	0.7327	NPC249583
Intermediate Similarity	0.7325	NPC314954
Intermediate Similarity	0.7325	NPC66777
Intermediate Similarity	0.7324	NPC103361
Intermediate Similarity	0.7324	NPC287437
Intermediate Similarity	0.7318	NPC110182
Intermediate Similarity	0.7315	NPC132539
Intermediate Similarity	0.7309	NPC473041
Intermediate Similarity	0.73	NPC473764
Intermediate Similarity	0.73	NPC314940
Intermediate Similarity	0.7297	NPC148183
Intermediate Similarity	0.7297	NPC152768
Intermediate Similarity	0.7293	NPC278525
Intermediate Similarity	0.7281	NPC472064
Intermediate Similarity	0.7277	NPC312872
Intermediate Similarity	0.7277	NPC292958
Intermediate Similarity	0.7273	NPC294375
Intermediate Similarity	0.7273	NPC22481
Intermediate Similarity	0.7265	NPC293151
Intermediate Similarity	0.7264	NPC251090
Intermediate Similarity	0.7264	NPC252590
Intermediate Similarity	0.7261	NPC474701
Intermediate Similarity	0.7252	NPC237740
Intermediate Similarity	0.7252	NPC477979
Intermediate Similarity	0.7251	NPC475190
Intermediate Similarity	0.7249	NPC311906
Intermediate Similarity	0.7246	NPC316224
Intermediate Similarity	0.7245	NPC26850
Intermediate Similarity	0.7244	NPC132642
Intermediate Similarity	0.7243	NPC476582
Intermediate Similarity	0.7243	NPC4071
Intermediate Similarity	0.7243	NPC476578
Intermediate Similarity	0.7241	NPC90875
Intermediate Similarity	0.724	NPC472098
Intermediate Similarity	0.7232	NPC46561
Intermediate Similarity	0.7231	NPC478083
Intermediate Similarity	0.7229	NPC233334
Intermediate Similarity	0.7225	NPC229893
Intermediate Similarity	0.7225	NPC205372
Intermediate Similarity	0.722	NPC322064
Intermediate Similarity	0.721	NPC108342
Intermediate Similarity	0.7209	NPC234197
Intermediate Similarity	0.7208	NPC67401
Intermediate Similarity	0.7207	NPC266931
Intermediate Similarity	0.7207	NPC232225
Intermediate Similarity	0.7207	NPC324361
Intermediate Similarity	0.7205	NPC140296
Intermediate Similarity	0.7202	NPC470164
Intermediate Similarity	0.7202	NPC323345
Intermediate Similarity	0.72	NPC17565
Intermediate Similarity	0.7198	NPC172222
Intermediate Similarity	0.7195	NPC87413
Intermediate Similarity	0.7188	NPC473513
Intermediate Similarity	0.7182	NPC174758
Intermediate Similarity	0.7182	NPC174672
Intermediate Similarity	0.7179	NPC189903
Intermediate Similarity	0.7179	NPC182907
Intermediate Similarity	0.7176	NPC232727
Intermediate Similarity	0.7174	NPC194740
Intermediate Similarity	0.717	NPC198673

Drug Structure

NPD4429 OpenBabel08211705262D 26 28 0 0 0 0 0 0 0 0999 V2000 0.8660 4.5000 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 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 4.3301 -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 0.0000 3.0000 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 2.5981 -0.5000 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 1.7321 -2.0000 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 4.3301 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 1.5000 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 0.8660 2.5000 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 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 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 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 14 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000139
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	334.17
ALogP	-0.2959
MLogP	3.33
XLogP	5.141
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	51.22
RO5 Violation	1