NPASS drugs

Drug Information

Drug ID:	NPD7588
Drug Name:	N-3601
Molecular Formula:	C31H36N6O4
Canonical SMILES:	COc1ccc(cc1OC)C(=O)N1CCN(CC1)CCn1c(nc2c1cccc2)C(=O)N(c1cc(C)cc(n1)C)C
Standard InCHI:	InChI=1S/C31H36N6O4/c1-21-18-22(2)32-28(19-21)34(3)31(39)29-33-24-8-6-7-9-25(24)37(29)17-14-35-12-15-36(16-13-35)30(38)23-10-11-26(40-4)27(20-23)41-5/h6-11,18-20H,12-17H2,1-5H3
Standard InCHIKey:	LJYNSQPCSIYXIP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7588

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	504
0.1-0.2	3405
0.2-0.3	9316
0.3-0.4	4549
0.4-0.5	10125
0.5-0.6	2344
0.6-0.7	612
0.7-0.8	35
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	0.7725	NPC308906
Intermediate Similarity	0.7661	NPC51854
Intermediate Similarity	0.7621	NPC9729
Intermediate Similarity	0.7479	NPC146976
Intermediate Similarity	0.747	NPC303374
Intermediate Similarity	0.7459	NPC208898
Intermediate Similarity	0.7436	NPC236668
Intermediate Similarity	0.7355	NPC157931
Intermediate Similarity	0.7325	NPC66777
Intermediate Similarity	0.7322	NPC323969
Intermediate Similarity	0.7317	NPC253675
Intermediate Similarity	0.7311	NPC467439
Intermediate Similarity	0.7284	NPC257851
Intermediate Similarity	0.7277	NPC242923
Intermediate Similarity	0.7254	NPC471762
Intermediate Similarity	0.7154	NPC24019
Intermediate Similarity	0.7149	NPC17305
Intermediate Similarity	0.7137	NPC136924
Intermediate Similarity	0.7137	NPC22481
Intermediate Similarity	0.7131	NPC35761
Intermediate Similarity	0.7125	NPC12100
Intermediate Similarity	0.7119	NPC210434
Intermediate Similarity	0.7119	NPC46970
Intermediate Similarity	0.7114	NPC237978
Intermediate Similarity	0.7109	NPC472066
Intermediate Similarity	0.7109	NPC472067
Intermediate Similarity	0.7109	NPC472031
Intermediate Similarity	0.7073	NPC187145
Intermediate Similarity	0.7052	NPC182907
Intermediate Similarity	0.7052	NPC189903
Intermediate Similarity	0.7023	NPC191489
Intermediate Similarity	0.7016	NPC278525
Intermediate Similarity	0.7012	NPC108342
Intermediate Similarity	0.7004	NPC82548
Intermediate Similarity	0.7	NPC280638
Remote Similarity	0.6972	NPC90875
Remote Similarity	0.6965	NPC472068
Remote Similarity	0.6958	NPC264176
Remote Similarity	0.6953	NPC4071
Remote Similarity	0.6953	NPC476578
Remote Similarity	0.6953	NPC476582
Remote Similarity	0.6932	NPC172222
Remote Similarity	0.6917	NPC100734
Remote Similarity	0.6917	NPC315634
Remote Similarity	0.6917	NPC88923
Remote Similarity	0.6904	NPC174758
Remote Similarity	0.6898	NPC472099
Remote Similarity	0.6892	NPC233334
Remote Similarity	0.6891	NPC313189
Remote Similarity	0.689	NPC166722
Remote Similarity	0.689	NPC101350
Remote Similarity	0.6887	NPC124313
Remote Similarity	0.6885	NPC56271
Remote Similarity	0.6878	NPC16452
Remote Similarity	0.6878	NPC476581
Remote Similarity	0.6878	NPC36229
Remote Similarity	0.6875	NPC290689
Remote Similarity	0.6875	NPC207283
Remote Similarity	0.6875	NPC84164
Remote Similarity	0.6865	NPC329631
Remote Similarity	0.6857	NPC48317
Remote Similarity	0.6853	NPC160666
Remote Similarity	0.685	NPC235685
Remote Similarity	0.6844	NPC305984
Remote Similarity	0.684	NPC315822
Remote Similarity	0.6836	NPC210296
Remote Similarity	0.6829	NPC54066
Remote Similarity	0.6824	NPC30540
Remote Similarity	0.682	NPC243850
Remote Similarity	0.6818	NPC296482
Remote Similarity	0.6818	NPC472098
Remote Similarity	0.6818	NPC53069
Remote Similarity	0.6818	NPC202768
Remote Similarity	0.6815	NPC122436
Remote Similarity	0.6815	NPC322482
Remote Similarity	0.6811	NPC295228
Remote Similarity	0.6805	NPC470020
Remote Similarity	0.6803	NPC322064
Remote Similarity	0.6783	NPC15406
Remote Similarity	0.6781	NPC198401
Remote Similarity	0.678	NPC318068
Remote Similarity	0.6774	NPC220851
Remote Similarity	0.677	NPC119134
Remote Similarity	0.6766	NPC127085
Remote Similarity	0.6763	NPC174672
Remote Similarity	0.6758	NPC474183
Remote Similarity	0.6756	NPC183537
Remote Similarity	0.6753	NPC473639
Remote Similarity	0.6751	NPC31930
Remote Similarity	0.675	NPC135549
Remote Similarity	0.6743	NPC270515
Remote Similarity	0.6742	NPC215837
Remote Similarity	0.6735	NPC274982
Remote Similarity	0.6733	NPC478078
Remote Similarity	0.6729	NPC284685
Remote Similarity	0.6729	NPC129897
Remote Similarity	0.6729	NPC74619
Remote Similarity	0.6723	NPC295898
Remote Similarity	0.6717	NPC53534
Remote Similarity	0.6707	NPC216612
Remote Similarity	0.6707	NPC280272
Remote Similarity	0.6706	NPC194740
Remote Similarity	0.6695	NPC195268
Remote Similarity	0.6695	NPC133140
Remote Similarity	0.6692	NPC63109
Remote Similarity	0.6692	NPC77878
Remote Similarity	0.6691	NPC152620
Remote Similarity	0.668	NPC171409
Remote Similarity	0.668	NPC96405
Remote Similarity	0.668	NPC202605
Remote Similarity	0.668	NPC112206
Remote Similarity	0.668	NPC471603
Remote Similarity	0.668	NPC115595
Remote Similarity	0.6667	NPC312872
Remote Similarity	0.6667	NPC141053
Remote Similarity	0.6667	NPC5374
Remote Similarity	0.6654	NPC184680
Remote Similarity	0.6654	NPC477795
Remote Similarity	0.6654	NPC477806
Remote Similarity	0.6654	NPC260434
Remote Similarity	0.6654	NPC217176
Remote Similarity	0.6654	NPC477796
Remote Similarity	0.6654	NPC188400
Remote Similarity	0.6654	NPC477805
Remote Similarity	0.6653	NPC21638
Remote Similarity	0.6653	NPC471615
Remote Similarity	0.6653	NPC287208
Remote Similarity	0.6641	NPC39370
Remote Similarity	0.6641	NPC148889
Remote Similarity	0.6639	NPC477019
Remote Similarity	0.6639	NPC472286
Remote Similarity	0.6639	NPC472287
Remote Similarity	0.6629	NPC137353
Remote Similarity	0.6628	NPC470785
Remote Similarity	0.6624	NPC71124
Remote Similarity	0.6616	NPC91868
Remote Similarity	0.6616	NPC63971
Remote Similarity	0.6612	NPC16249
Remote Similarity	0.6602	NPC41501
Remote Similarity	0.6591	NPC26543
Remote Similarity	0.6586	NPC250178
Remote Similarity	0.6577	NPC99891
Remote Similarity	0.6575	NPC311906
Remote Similarity	0.6575	NPC246381
Remote Similarity	0.6573	NPC27041
Remote Similarity	0.6566	NPC181081
Remote Similarity	0.6564	NPC470784
Remote Similarity	0.6562	NPC473186
Remote Similarity	0.6561	NPC2497
Remote Similarity	0.6557	NPC478009
Remote Similarity	0.6556	NPC207971
Remote Similarity	0.6556	NPC223427
Remote Similarity	0.6552	NPC204385
Remote Similarity	0.6552	NPC171393
Remote Similarity	0.6552	NPC295452
Remote Similarity	0.6552	NPC72905
Remote Similarity	0.655	NPC477549
Remote Similarity	0.6538	NPC471614
Remote Similarity	0.6532	NPC152768
Remote Similarity	0.6532	NPC62995
Remote Similarity	0.6532	NPC148183
Remote Similarity	0.6531	NPC167860
Remote Similarity	0.6531	NPC123976
Remote Similarity	0.653	NPC478083
Remote Similarity	0.6529	NPC210256
Remote Similarity	0.6529	NPC268077
Remote Similarity	0.6525	NPC254957
Remote Similarity	0.6525	NPC285343
Remote Similarity	0.6523	NPC476999
Remote Similarity	0.6522	NPC206201
Remote Similarity	0.652	NPC315467
Remote Similarity	0.652	NPC227824
Remote Similarity	0.6518	NPC271215
Remote Similarity	0.6518	NPC149471
Remote Similarity	0.6507	NPC132385
Remote Similarity	0.6504	NPC146418
Remote Similarity	0.6504	NPC258773
Remote Similarity	0.6502	NPC472111
Remote Similarity	0.65	NPC234197
Remote Similarity	0.6498	NPC207686
Remote Similarity	0.6496	NPC470018
Remote Similarity	0.6494	NPC128115
Remote Similarity	0.6492	NPC50562
Remote Similarity	0.649	NPC469589
Remote Similarity	0.6487	NPC279589
Remote Similarity	0.6484	NPC116622
Remote Similarity	0.6481	NPC478006
Remote Similarity	0.6475	NPC53344
Remote Similarity	0.6475	NPC308943
Remote Similarity	0.6475	NPC168922
Remote Similarity	0.6475	NPC270918
Remote Similarity	0.6473	NPC220852
Remote Similarity	0.6471	NPC74575
Remote Similarity	0.6466	NPC67658
Remote Similarity	0.6464	NPC45048
Remote Similarity	0.6463	NPC471304
Remote Similarity	0.6463	NPC124086
Remote Similarity	0.6457	NPC473449
Remote Similarity	0.6454	NPC193267
Remote Similarity	0.6454	NPC213530

Drug Structure

NPD7588 OpenBabel08211712022D 41 45 0 0 0 0 0 0 0 0999 V2000 -1.5012 5.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 3.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 2.9508 0.0000 C 0 0 0 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 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -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 -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 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 -2.6601 4.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 4.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 4.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 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 -1.1738 3.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 3.0019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 2.6418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 1.3546 0.0000 O 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 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 34 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 24 2 0 0 0 0 9 25 2 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 23 2 0 0 0 0 20 27 1 0 0 0 0 22 32 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 25 37 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 33 2 0 0 0 0 29 37 1 0 0 0 0 30 36 1 0 0 0 0 30 38 2 0 0 0 0 31 34 1 0 0 0 0 31 39 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013743
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	556.28
ALogP	-0.0934
MLogP	3.77
XLogP	3.967
HDA	8
HBD	0
Rotatable Bonds	15
TPSA	93.03
RO5 Violation	0