NPASS drugs

Drug Information

Drug ID:	NPD2770
Drug Name:	Sch-40120
Molecular Formula:	C18H15ClN2O
Canonical SMILES:	Clc1cccc(c1)n1c2CCCCc2c(=O)c2c1nccc2
Standard InCHI:	InChI=1S/C18H15ClN2O/c19-12-5-3-6-13(11-12)21-16-9-2-1-7-14(16)17(22)15-8-4-10-20-18(15)21/h3-6,8,10-11H,1-2,7,9H2
Standard InCHIKey:	SLPWZBSWUHLVRY-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2770

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	549
0.1-0.2	5127
0.2-0.3	11694
0.3-0.4	9830
0.4-0.5	1765
0.5-0.6	1563
0.6-0.7	342
0.7-0.8	20
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	0.75	NPC285923
Intermediate Similarity	0.7433	NPC73994
Intermediate Similarity	0.7403	NPC265100
Intermediate Similarity	0.736	NPC229055
Intermediate Similarity	0.7283	NPC70949
Intermediate Similarity	0.7257	NPC467188
Intermediate Similarity	0.7247	NPC70406
Intermediate Similarity	0.7219	NPC469529
Intermediate Similarity	0.7191	NPC313889
Intermediate Similarity	0.7175	NPC105811
Intermediate Similarity	0.7143	NPC83774
Intermediate Similarity	0.7143	NPC80681
Intermediate Similarity	0.7135	NPC21429
Intermediate Similarity	0.7111	NPC251391
Intermediate Similarity	0.7073	NPC116555
Intermediate Similarity	0.7069	NPC32002
Intermediate Similarity	0.7069	NPC315348
Intermediate Similarity	0.7068	NPC61011
Intermediate Similarity	0.7056	NPC216550
Intermediate Similarity	0.7053	NPC157583
Remote Similarity	0.6978	NPC209362
Remote Similarity	0.6963	NPC284775
Remote Similarity	0.6963	NPC237188
Remote Similarity	0.6961	NPC470679
Remote Similarity	0.6961	NPC217021
Remote Similarity	0.6959	NPC467063
Remote Similarity	0.6959	NPC46895
Remote Similarity	0.6944	NPC123906
Remote Similarity	0.6923	NPC476341
Remote Similarity	0.6915	NPC167710
Remote Similarity	0.6902	NPC213914
Remote Similarity	0.6882	NPC242116
Remote Similarity	0.6882	NPC471589
Remote Similarity	0.6879	NPC300299
Remote Similarity	0.6866	NPC128244
Remote Similarity	0.6862	NPC114637
Remote Similarity	0.6856	NPC191415
Remote Similarity	0.6851	NPC102664
Remote Similarity	0.6848	NPC74357
Remote Similarity	0.6813	NPC473878
Remote Similarity	0.6808	NPC267811
Remote Similarity	0.6802	NPC135601
Remote Similarity	0.6802	NPC141612
Remote Similarity	0.6802	NPC17273
Remote Similarity	0.6796	NPC100726
Remote Similarity	0.6786	NPC477003
Remote Similarity	0.6766	NPC326422
Remote Similarity	0.6765	NPC81535
Remote Similarity	0.6763	NPC101165
Remote Similarity	0.6757	NPC476464
Remote Similarity	0.6738	NPC470680
Remote Similarity	0.6738	NPC100104
Remote Similarity	0.6734	NPC255909
Remote Similarity	0.6734	NPC103119
Remote Similarity	0.6732	NPC121327
Remote Similarity	0.673	NPC72956
Remote Similarity	0.672	NPC42372
Remote Similarity	0.6702	NPC116961
Remote Similarity	0.6698	NPC471194
Remote Similarity	0.6698	NPC6865
Remote Similarity	0.6698	NPC471193
Remote Similarity	0.6698	NPC153980
Remote Similarity	0.6697	NPC116622
Remote Similarity	0.6685	NPC117032
Remote Similarity	0.6685	NPC471574
Remote Similarity	0.6684	NPC293487
Remote Similarity	0.6684	NPC470677
Remote Similarity	0.6684	NPC474492
Remote Similarity	0.6683	NPC304203
Remote Similarity	0.6682	NPC147983
Remote Similarity	0.6682	NPC177996
Remote Similarity	0.6667	NPC476460
Remote Similarity	0.6667	NPC478182
Remote Similarity	0.6667	NPC65408
Remote Similarity	0.6667	NPC471312
Remote Similarity	0.6667	NPC143977
Remote Similarity	0.665	NPC102755
Remote Similarity	0.6633	NPC88110
Remote Similarity	0.663	NPC471655
Remote Similarity	0.6605	NPC471192
Remote Similarity	0.6598	NPC293216
Remote Similarity	0.6598	NPC317054
Remote Similarity	0.6597	NPC478183
Remote Similarity	0.6597	NPC56233
Remote Similarity	0.6587	NPC106757
Remote Similarity	0.658	NPC262338
Remote Similarity	0.6579	NPC478184
Remote Similarity	0.6575	NPC136002
Remote Similarity	0.6569	NPC202812
Remote Similarity	0.6555	NPC317701
Remote Similarity	0.6553	NPC474916
Remote Similarity	0.6548	NPC471997
Remote Similarity	0.654	NPC243850
Remote Similarity	0.6536	NPC207554
Remote Similarity	0.6528	NPC471943
Remote Similarity	0.6526	NPC478185
Remote Similarity	0.6524	NPC88115
Remote Similarity	0.6508	NPC477591
Remote Similarity	0.65	NPC2823
Remote Similarity	0.6488	NPC91958
Remote Similarity	0.648	NPC83214
Remote Similarity	0.648	NPC314102
Remote Similarity	0.648	NPC251722
Remote Similarity	0.6477	NPC256893
Remote Similarity	0.6465	NPC473218
Remote Similarity	0.6465	NPC470702
Remote Similarity	0.6465	NPC16659
Remote Similarity	0.6465	NPC477042
Remote Similarity	0.6462	NPC252572
Remote Similarity	0.6448	NPC159630
Remote Similarity	0.6448	NPC230085
Remote Similarity	0.6444	NPC470323
Remote Similarity	0.6443	NPC32534
Remote Similarity	0.6442	NPC237414
Remote Similarity	0.6435	NPC470703
Remote Similarity	0.6429	NPC471617
Remote Similarity	0.6429	NPC471402
Remote Similarity	0.6429	NPC240136
Remote Similarity	0.6429	NPC139763
Remote Similarity	0.6429	NPC297486
Remote Similarity	0.6429	NPC476454
Remote Similarity	0.642	NPC207428
Remote Similarity	0.6418	NPC133003
Remote Similarity	0.6417	NPC472260
Remote Similarity	0.6416	NPC267078
Remote Similarity	0.6416	NPC935
Remote Similarity	0.6414	NPC265710
Remote Similarity	0.6412	NPC257490
Remote Similarity	0.64	NPC313823
Remote Similarity	0.6395	NPC46358
Remote Similarity	0.6394	NPC34837
Remote Similarity	0.639	NPC272458
Remote Similarity	0.639	NPC47190
Remote Similarity	0.6388	NPC474357
Remote Similarity	0.6386	NPC118084
Remote Similarity	0.6384	NPC471322
Remote Similarity	0.6383	NPC281094
Remote Similarity	0.6383	NPC295021
Remote Similarity	0.6382	NPC79777
Remote Similarity	0.6382	NPC182940
Remote Similarity	0.6377	NPC472116
Remote Similarity	0.6373	NPC154339
Remote Similarity	0.6373	NPC324091
Remote Similarity	0.6373	NPC115232
Remote Similarity	0.6368	NPC207851
Remote Similarity	0.6364	NPC240088
Remote Similarity	0.6364	NPC473380
Remote Similarity	0.6364	NPC477004
Remote Similarity	0.6359	NPC91895
Remote Similarity	0.6358	NPC476322
Remote Similarity	0.6351	NPC328596
Remote Similarity	0.6351	NPC328318
Remote Similarity	0.6349	NPC263455
Remote Similarity	0.6348	NPC330326
Remote Similarity	0.634	NPC41717
Remote Similarity	0.6338	NPC471191
Remote Similarity	0.6337	NPC282103
Remote Similarity	0.6332	NPC12649
Remote Similarity	0.6332	NPC248462
Remote Similarity	0.6329	NPC135950
Remote Similarity	0.6328	NPC282398
Remote Similarity	0.6328	NPC69914
Remote Similarity	0.6324	NPC167400
Remote Similarity	0.6321	NPC271797
Remote Similarity	0.6321	NPC21174
Remote Similarity	0.6321	NPC274981
Remote Similarity	0.6313	NPC151635
Remote Similarity	0.6301	NPC62995
Remote Similarity	0.6301	NPC290094
Remote Similarity	0.63	NPC234403
Remote Similarity	0.63	NPC24864
Remote Similarity	0.6296	NPC107287
Remote Similarity	0.6296	NPC312860
Remote Similarity	0.6294	NPC177684
Remote Similarity	0.6294	NPC143603
Remote Similarity	0.6294	NPC291962
Remote Similarity	0.6293	NPC268966
Remote Similarity	0.6291	NPC472259
Remote Similarity	0.6291	NPC327592
Remote Similarity	0.629	NPC143872
Remote Similarity	0.6289	NPC233380
Remote Similarity	0.6287	NPC258480
Remote Similarity	0.6287	NPC110158
Remote Similarity	0.6283	NPC477887
Remote Similarity	0.628	NPC267343
Remote Similarity	0.6279	NPC182570
Remote Similarity	0.6279	NPC48564
Remote Similarity	0.6279	NPC265605
Remote Similarity	0.6271	NPC476131
Remote Similarity	0.6269	NPC225018
Remote Similarity	0.6269	NPC194881
Remote Similarity	0.6268	NPC78767
Remote Similarity	0.6268	NPC90229
Remote Similarity	0.6268	NPC473814
Remote Similarity	0.6262	NPC472064
Remote Similarity	0.6262	NPC317373
Remote Similarity	0.6262	NPC472065
Remote Similarity	0.6257	NPC477974
Remote Similarity	0.6257	NPC258531
Remote Similarity	0.6257	NPC112373

Drug Structure

NPD2770 OpenBabel08211702552D 22 25 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 1.7321 -2.0000 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 3.0000 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 -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 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 -0.8660 2.5000 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 -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 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 0.8660 -0.5000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 Cl 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 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 20 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009200
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	310.09
ALogP	0.0611
MLogP	3
XLogP	4.847
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	33.2
RO5 Violation	0