NPASS drugs

Drug Information

Drug ID:	NPD4044
Drug Name:	SDZ-GLC-756
Molecular Formula:	C20H24N2OS
Canonical SMILES:	CN1C[C@H](CSc2ccccn2)C[C@H]2[C@H]1Cc1cccc(c1C2)O
Standard InCHI:	InChI=1S/C20H24N2OS/c1-22-12-14(13-24-20-7-2-3-8-21-20)9-16-10-17-15(11-18(16)22)5-4-6-19(17)23/h2-8,14,16,18,23H,9-13H2,1H3/t14-,16-,18-/m1/s1
Standard InCHIKey:	OZUQRMYHPWAQQC-QGPMSJSTSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4044

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	438
0.1-0.2	2503
0.2-0.3	9859
0.3-0.4	7722
0.4-0.5	7197
0.5-0.6	2322
0.6-0.7	783
0.7-0.8	62
0.8-0.85	4
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	0.8033	NPC471178
Intermediate Similarity	0.8022	NPC124542
Intermediate Similarity	0.8022	NPC59779
Intermediate Similarity	0.8022	NPC471177
Intermediate Similarity	0.7594	NPC473057
Intermediate Similarity	0.7565	NPC232340
Intermediate Similarity	0.7539	NPC471294
Intermediate Similarity	0.7538	NPC133306
Intermediate Similarity	0.7513	NPC98187
Intermediate Similarity	0.7407	NPC97367
Intermediate Similarity	0.7376	NPC329541
Intermediate Similarity	0.7358	NPC202605
Intermediate Similarity	0.7358	NPC112206
Intermediate Similarity	0.7358	NPC259545
Intermediate Similarity	0.7316	NPC159319
Intermediate Similarity	0.7273	NPC214980
Intermediate Similarity	0.7273	NPC475070
Intermediate Similarity	0.7251	NPC477111
Intermediate Similarity	0.724	NPC108469
Intermediate Similarity	0.7225	NPC32028
Intermediate Similarity	0.7222	NPC304926
Intermediate Similarity	0.7222	NPC476041
Intermediate Similarity	0.7215	NPC122463
Intermediate Similarity	0.7194	NPC150048
Intermediate Similarity	0.7194	NPC203754
Intermediate Similarity	0.719	NPC47059
Intermediate Similarity	0.719	NPC118832
Intermediate Similarity	0.719	NPC165349
Intermediate Similarity	0.719	NPC329708
Intermediate Similarity	0.719	NPC274291
Intermediate Similarity	0.719	NPC36229
Intermediate Similarity	0.719	NPC16452
Intermediate Similarity	0.719	NPC476581
Intermediate Similarity	0.719	NPC264166
Intermediate Similarity	0.7173	NPC315214
Intermediate Similarity	0.7173	NPC47298
Intermediate Similarity	0.7164	NPC171171
Intermediate Similarity	0.7156	NPC477113
Intermediate Similarity	0.7116	NPC251160
Intermediate Similarity	0.7115	NPC476582
Intermediate Similarity	0.7115	NPC476578
Intermediate Similarity	0.7115	NPC4071
Intermediate Similarity	0.7101	NPC224928
Intermediate Similarity	0.7081	NPC249040
Intermediate Similarity	0.7077	NPC314940
Intermediate Similarity	0.7077	NPC473764
Intermediate Similarity	0.7073	NPC133140
Intermediate Similarity	0.7073	NPC195268
Intermediate Similarity	0.7073	NPC99666
Intermediate Similarity	0.7065	NPC204717
Intermediate Similarity	0.7059	NPC95783
Intermediate Similarity	0.7059	NPC3715
Intermediate Similarity	0.7053	NPC473053
Intermediate Similarity	0.7048	NPC31930
Intermediate Similarity	0.704	NPC60006
Intermediate Similarity	0.7039	NPC289786
Intermediate Similarity	0.703	NPC314002
Intermediate Similarity	0.7018	NPC477110
Intermediate Similarity	0.7015	NPC220765
Intermediate Similarity	0.7013	NPC39092
Intermediate Similarity	0.701	NPC128751
Intermediate Similarity	0.701	NPC246700
Intermediate Similarity	0.701	NPC183805
Intermediate Similarity	0.7009	NPC6215
Intermediate Similarity	0.7004	NPC255800
Intermediate Similarity	0.7004	NPC96584
Remote Similarity	0.6991	NPC201508
Remote Similarity	0.6991	NPC208284
Remote Similarity	0.699	NPC126481
Remote Similarity	0.699	NPC280964
Remote Similarity	0.699	NPC114335
Remote Similarity	0.699	NPC141915
Remote Similarity	0.6979	NPC84508
Remote Similarity	0.6977	NPC476116
Remote Similarity	0.6976	NPC469497
Remote Similarity	0.6976	NPC106833
Remote Similarity	0.6959	NPC53069
Remote Similarity	0.6959	NPC296482
Remote Similarity	0.6959	NPC202768
Remote Similarity	0.6951	NPC322482
Remote Similarity	0.6944	NPC290689
Remote Similarity	0.6934	NPC211813
Remote Similarity	0.692	NPC245348
Remote Similarity	0.6916	NPC476451
Remote Similarity	0.6915	NPC249662
Remote Similarity	0.6895	NPC237740
Remote Similarity	0.6889	NPC103687
Remote Similarity	0.6889	NPC132631
Remote Similarity	0.6884	NPC313189
Remote Similarity	0.6872	NPC287437
Remote Similarity	0.6872	NPC476167
Remote Similarity	0.687	NPC295228
Remote Similarity	0.6866	NPC470020
Remote Similarity	0.6866	NPC5145
Remote Similarity	0.6857	NPC474188
Remote Similarity	0.6857	NPC77555
Remote Similarity	0.6852	NPC18348
Remote Similarity	0.6852	NPC470931
Remote Similarity	0.6842	NPC146724
Remote Similarity	0.684	NPC477019
Remote Similarity	0.6837	NPC475841
Remote Similarity	0.6837	NPC472111
Remote Similarity	0.6837	NPC474145
Remote Similarity	0.6832	NPC222592
Remote Similarity	0.6832	NPC168486
Remote Similarity	0.683	NPC118121
Remote Similarity	0.6828	NPC253580
Remote Similarity	0.6827	NPC324149
Remote Similarity	0.6825	NPC192315
Remote Similarity	0.6822	NPC200836
Remote Similarity	0.6816	NPC174049
Remote Similarity	0.6816	NPC184964
Remote Similarity	0.6804	NPC96405
Remote Similarity	0.6804	NPC171409
Remote Similarity	0.6802	NPC477609
Remote Similarity	0.6802	NPC204446
Remote Similarity	0.6802	NPC473822
Remote Similarity	0.6796	NPC46580
Remote Similarity	0.6794	NPC45850
Remote Similarity	0.6787	NPC183407
Remote Similarity	0.6784	NPC470126
Remote Similarity	0.6784	NPC252590
Remote Similarity	0.6777	NPC153042
Remote Similarity	0.6773	NPC478074
Remote Similarity	0.6769	NPC25899
Remote Similarity	0.6763	NPC32771
Remote Similarity	0.6761	NPC329793
Remote Similarity	0.6759	NPC476121
Remote Similarity	0.6759	NPC476124
Remote Similarity	0.6756	NPC210434
Remote Similarity	0.6749	NPC478032
Remote Similarity	0.6744	NPC475774
Remote Similarity	0.6744	NPC53144
Remote Similarity	0.6738	NPC41679
Remote Similarity	0.673	NPC242209
Remote Similarity	0.673	NPC472193
Remote Similarity	0.6728	NPC135549
Remote Similarity	0.6726	NPC23614
Remote Similarity	0.6726	NPC100079
Remote Similarity	0.6726	NPC173080
Remote Similarity	0.67	NPC88363
Remote Similarity	0.6699	NPC94943
Remote Similarity	0.6698	NPC156704
Remote Similarity	0.6697	NPC149471
Remote Similarity	0.6697	NPC271215
Remote Similarity	0.6696	NPC213530
Remote Similarity	0.6696	NPC193267
Remote Similarity	0.6683	NPC19679
Remote Similarity	0.6682	NPC470164
Remote Similarity	0.6682	NPC469727
Remote Similarity	0.6682	NPC234197
Remote Similarity	0.6682	NPC323345
Remote Similarity	0.6681	NPC477608
Remote Similarity	0.6681	NPC24802
Remote Similarity	0.6681	NPC162748
Remote Similarity	0.6681	NPC81175
Remote Similarity	0.6681	NPC280272
Remote Similarity	0.6667	NPC129721
Remote Similarity	0.6667	NPC235076
Remote Similarity	0.6667	NPC469440
Remote Similarity	0.6667	NPC271792
Remote Similarity	0.6653	NPC473312
Remote Similarity	0.6652	NPC24019
Remote Similarity	0.6651	NPC53344
Remote Similarity	0.665	NPC190007
Remote Similarity	0.665	NPC248454
Remote Similarity	0.665	NPC48192
Remote Similarity	0.665	NPC326575
Remote Similarity	0.6649	NPC60553
Remote Similarity	0.6638	NPC477861
Remote Similarity	0.6637	NPC469928
Remote Similarity	0.6636	NPC188420
Remote Similarity	0.6636	NPC11464
Remote Similarity	0.6636	NPC164374
Remote Similarity	0.6636	NPC285558
Remote Similarity	0.6636	NPC137929
Remote Similarity	0.6635	NPC106937
Remote Similarity	0.6635	NPC74382
Remote Similarity	0.6635	NPC307963
Remote Similarity	0.6635	NPC206251
Remote Similarity	0.6624	NPC15406
Remote Similarity	0.6622	NPC477610
Remote Similarity	0.6622	NPC46451
Remote Similarity	0.6621	NPC475910
Remote Similarity	0.662	NPC470678
Remote Similarity	0.6619	NPC92111
Remote Similarity	0.661	NPC210296
Remote Similarity	0.6609	NPC477607
Remote Similarity	0.6605	NPC315957
Remote Similarity	0.6605	NPC315491
Remote Similarity	0.6605	NPC45459
Remote Similarity	0.6605	NPC11017
Remote Similarity	0.6602	NPC212535
Remote Similarity	0.6597	NPC208522
Remote Similarity	0.6594	NPC153467
Remote Similarity	0.6594	NPC470018
Remote Similarity	0.6594	NPC2497
Remote Similarity	0.6575	NPC212125
Remote Similarity	0.6573	NPC251090
Remote Similarity	0.6571	NPC76748

Drug Structure

NPD4044 OpenBabel08211704332D 25 28 0 0 1 0 0 0 0 0999 V2000 4.3301 2.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 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 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 2 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7942 -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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 13 1 1 0 0 0 15 17 2 0 0 0 0 16 9 1 1 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 11 1 6 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014198
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.16
ALogP	0.0524
MLogP	3.22
XLogP	4.307
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	61.66
RO5 Violation	0