NPASS drugs

Drug Information

Drug ID:	NPD3039
Drug Name:
Molecular Formula:	C18H23N3O5S
Canonical SMILES:	ON=C([C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C)O
Standard InCHI:	InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
Standard InCHIKey:	BSIZUMJRKYHEBR-QGZVFWFLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3039

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	291
0.1-0.2	2956
0.2-0.3	9752
0.3-0.4	7301
0.4-0.5	7644
0.5-0.6	2381
0.6-0.7	534
0.7-0.8	31
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	0.7584	NPC177404
Intermediate Similarity	0.7568	NPC168486
Intermediate Similarity	0.7568	NPC222592
Intermediate Similarity	0.7486	NPC59779
Intermediate Similarity	0.7486	NPC471177
Intermediate Similarity	0.7486	NPC124542
Intermediate Similarity	0.7433	NPC266551
Intermediate Similarity	0.7403	NPC471178
Intermediate Similarity	0.7387	NPC329708
Intermediate Similarity	0.7387	NPC47059
Intermediate Similarity	0.7387	NPC274291
Intermediate Similarity	0.7387	NPC118832
Intermediate Similarity	0.7387	NPC264166
Intermediate Similarity	0.7387	NPC165349
Intermediate Similarity	0.7337	NPC121658
Intermediate Similarity	0.7337	NPC14651
Intermediate Similarity	0.733	NPC74382
Intermediate Similarity	0.733	NPC206251
Intermediate Similarity	0.7283	NPC476518
Intermediate Similarity	0.7249	NPC219963
Intermediate Similarity	0.7249	NPC470474
Intermediate Similarity	0.7249	NPC161887
Intermediate Similarity	0.7208	NPC267928
Intermediate Similarity	0.7179	NPC133140
Intermediate Similarity	0.7179	NPC195268
Intermediate Similarity	0.7158	NPC473057
Intermediate Similarity	0.7143	NPC471323
Intermediate Similarity	0.7143	NPC289786
Intermediate Similarity	0.7135	NPC20249
Intermediate Similarity	0.7077	NPC134079
Intermediate Similarity	0.7056	NPC26872
Remote Similarity	0.6995	NPC475774
Remote Similarity	0.697	NPC307963
Remote Similarity	0.694	NPC26850
Remote Similarity	0.6939	NPC224327
Remote Similarity	0.6931	NPC111624
Remote Similarity	0.6915	NPC314940
Remote Similarity	0.6915	NPC473764
Remote Similarity	0.69	NPC473053
Remote Similarity	0.6898	NPC108469
Remote Similarity	0.6884	NPC226202
Remote Similarity	0.6882	NPC263439
Remote Similarity	0.6882	NPC118511
Remote Similarity	0.6881	NPC476578
Remote Similarity	0.6881	NPC476582
Remote Similarity	0.6881	NPC4071
Remote Similarity	0.6872	NPC220523
Remote Similarity	0.6866	NPC224928
Remote Similarity	0.6864	NPC471311
Remote Similarity	0.6864	NPC212125
Remote Similarity	0.6864	NPC471313
Remote Similarity	0.6847	NPC19872
Remote Similarity	0.6847	NPC315957
Remote Similarity	0.6845	NPC470164
Remote Similarity	0.6845	NPC323345
Remote Similarity	0.6828	NPC48192
Remote Similarity	0.6823	NPC283152
Remote Similarity	0.6818	NPC76748
Remote Similarity	0.6816	NPC251090
Remote Similarity	0.681	NPC112206
Remote Similarity	0.681	NPC202605
Remote Similarity	0.6802	NPC174421
Remote Similarity	0.6798	NPC287437
Remote Similarity	0.6796	NPC16452
Remote Similarity	0.6796	NPC36229
Remote Similarity	0.6796	NPC476581
Remote Similarity	0.6791	NPC97367
Remote Similarity	0.6784	NPC92111
Remote Similarity	0.6774	NPC25899
Remote Similarity	0.6771	NPC203754
Remote Similarity	0.6771	NPC150048
Remote Similarity	0.6768	NPC296527
Remote Similarity	0.6765	NPC477019
Remote Similarity	0.6748	NPC245816
Remote Similarity	0.6748	NPC476138
Remote Similarity	0.6746	NPC151489
Remote Similarity	0.6743	NPC29702
Remote Similarity	0.6739	NPC63562
Remote Similarity	0.6731	NPC193238
Remote Similarity	0.6729	NPC173080
Remote Similarity	0.6719	NPC312872
Remote Similarity	0.6715	NPC285558
Remote Similarity	0.6714	NPC290689
Remote Similarity	0.6702	NPC474217
Remote Similarity	0.6702	NPC252590
Remote Similarity	0.6701	NPC42591
Remote Similarity	0.6701	NPC472168
Remote Similarity	0.6699	NPC287208
Remote Similarity	0.6698	NPC266931
Remote Similarity	0.6685	NPC318935
Remote Similarity	0.6684	NPC322976
Remote Similarity	0.6684	NPC63338
Remote Similarity	0.6684	NPC324203
Remote Similarity	0.6683	NPC121772
Remote Similarity	0.6683	NPC176538
Remote Similarity	0.6683	NPC472111
Remote Similarity	0.6667	NPC469589
Remote Similarity	0.6667	NPC132680
Remote Similarity	0.6667	NPC127085
Remote Similarity	0.6667	NPC269919
Remote Similarity	0.6667	NPC165370
Remote Similarity	0.6667	NPC469897
Remote Similarity	0.6667	NPC306397
Remote Similarity	0.6651	NPC314270
Remote Similarity	0.6651	NPC313189
Remote Similarity	0.665	NPC284559
Remote Similarity	0.665	NPC31930
Remote Similarity	0.665	NPC320394
Remote Similarity	0.665	NPC232727
Remote Similarity	0.665	NPC62069
Remote Similarity	0.665	NPC3715
Remote Similarity	0.6649	NPC71079
Remote Similarity	0.6648	NPC328029
Remote Similarity	0.6636	NPC310118
Remote Similarity	0.6636	NPC288349
Remote Similarity	0.6635	NPC210256
Remote Similarity	0.662	NPC162530
Remote Similarity	0.6619	NPC475910
Remote Similarity	0.6615	NPC42979
Remote Similarity	0.6614	NPC211187
Remote Similarity	0.6609	NPC324611
Remote Similarity	0.6605	NPC473513
Remote Similarity	0.6602	NPC234197
Remote Similarity	0.66	NPC110741
Remote Similarity	0.6598	NPC224764
Remote Similarity	0.6598	NPC288943
Remote Similarity	0.6597	NPC44161
Remote Similarity	0.6579	NPC85918
Remote Similarity	0.6578	NPC138018
Remote Similarity	0.6574	NPC473822
Remote Similarity	0.6573	NPC53069
Remote Similarity	0.6573	NPC26679
Remote Similarity	0.6573	NPC202768
Remote Similarity	0.6573	NPC296482
Remote Similarity	0.6569	NPC13880
Remote Similarity	0.6562	NPC256828
Remote Similarity	0.6561	NPC110151
Remote Similarity	0.6558	NPC8022
Remote Similarity	0.6558	NPC470799
Remote Similarity	0.6557	NPC11464
Remote Similarity	0.6552	NPC84853
Remote Similarity	0.6552	NPC315320
Remote Similarity	0.6548	NPC118776
Remote Similarity	0.6545	NPC127730
Remote Similarity	0.6545	NPC98187
Remote Similarity	0.6545	NPC278366
Remote Similarity	0.6544	NPC213530
Remote Similarity	0.6544	NPC193267
Remote Similarity	0.6543	NPC84508
Remote Similarity	0.6542	NPC236668
Remote Similarity	0.654	NPC82548
Remote Similarity	0.653	NPC122463
Remote Similarity	0.6526	NPC208284
Remote Similarity	0.6522	NPC329793
Remote Similarity	0.6522	NPC329747
Remote Similarity	0.6519	NPC470394
Remote Similarity	0.6519	NPC470403
Remote Similarity	0.6519	NPC470404
Remote Similarity	0.6517	NPC471312
Remote Similarity	0.6514	NPC54066
Remote Similarity	0.6514	NPC174049
Remote Similarity	0.6514	NPC256893
Remote Similarity	0.6513	NPC134586
Remote Similarity	0.6513	NPC194724
Remote Similarity	0.6512	NPC146976
Remote Similarity	0.6509	NPC174758
Remote Similarity	0.6509	NPC185782
Remote Similarity	0.6509	NPC174672
Remote Similarity	0.6495	NPC251160
Remote Similarity	0.6493	NPC135549
Remote Similarity	0.6489	NPC141053
Remote Similarity	0.6488	NPC194967
Remote Similarity	0.6481	NPC274982
Remote Similarity	0.648	NPC211997
Remote Similarity	0.6479	NPC470020
Remote Similarity	0.6479	NPC167860
Remote Similarity	0.6479	NPC123976
Remote Similarity	0.6473	NPC201508
Remote Similarity	0.6468	NPC313804
Remote Similarity	0.6468	NPC66083
Remote Similarity	0.6468	NPC315804
Remote Similarity	0.6465	NPC476287
Remote Similarity	0.6465	NPC471080
Remote Similarity	0.6465	NPC469592
Remote Similarity	0.6462	NPC477111
Remote Similarity	0.6457	NPC314954
Remote Similarity	0.6455	NPC216612
Remote Similarity	0.6453	NPC127647
Remote Similarity	0.6452	NPC153769
Remote Similarity	0.645	NPC314002
Remote Similarity	0.6448	NPC470395
Remote Similarity	0.6436	NPC315257
Remote Similarity	0.6433	NPC290094
Remote Similarity	0.6429	NPC473432
Remote Similarity	0.6425	NPC239954
Remote Similarity	0.6425	NPC1527
Remote Similarity	0.6422	NPC114335
Remote Similarity	0.6422	NPC469594
Remote Similarity	0.6422	NPC141915
Remote Similarity	0.6422	NPC99666

Drug Structure

NPD3039 OpenBabel08211702562D 29 30 0 0 1 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 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 -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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 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 2 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 -4.0000 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 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 2 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 19 2 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 13 1 1 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 3 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 25 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003556
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	446504
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.14
ALogP	-0.7588
MLogP	2.45
XLogP	2.75
HDA	5
HBD	2
Rotatable Bonds	13
TPSA	120.7
RO5 Violation	0