NPASS drugs

Drug Information

Drug ID:	NPD7557
Drug Name:
Molecular Formula:	C31H32N4O3
Canonical SMILES:	OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N(C)C
Standard InCHI:	InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1
Standard InCHIKey:	YSTVFDAKLDMYCR-NDEPHWFRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7557

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	317
0.1-0.2	1998
0.2-0.3	11646
0.3-0.4	12137
0.4-0.5	1860
0.5-0.6	2212
0.6-0.7	683
0.7-0.8	37
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	0.7431	NPC147983
Intermediate Similarity	0.7431	NPC177996
Intermediate Similarity	0.7422	NPC69843
Intermediate Similarity	0.7371	NPC473376
Intermediate Similarity	0.7353	NPC478077
Intermediate Similarity	0.7349	NPC71238
Intermediate Similarity	0.7318	NPC238945
Intermediate Similarity	0.7291	NPC143533
Intermediate Similarity	0.7253	NPC295452
Intermediate Similarity	0.7253	NPC171393
Intermediate Similarity	0.7248	NPC54981
Intermediate Similarity	0.7212	NPC117244
Intermediate Similarity	0.7212	NPC473763
Intermediate Similarity	0.7181	NPC323244
Intermediate Similarity	0.7164	NPC469938
Intermediate Similarity	0.7143	NPC248462
Intermediate Similarity	0.713	NPC477714
Intermediate Similarity	0.713	NPC281049
Intermediate Similarity	0.7116	NPC57398
Intermediate Similarity	0.7114	NPC477976
Intermediate Similarity	0.7109	NPC57994
Intermediate Similarity	0.7109	NPC289299
Intermediate Similarity	0.7105	NPC476491
Intermediate Similarity	0.7104	NPC54744
Intermediate Similarity	0.7101	NPC62749
Intermediate Similarity	0.7101	NPC94752
Intermediate Similarity	0.7075	NPC472116
Intermediate Similarity	0.707	NPC54537
Intermediate Similarity	0.7059	NPC471193
Intermediate Similarity	0.7059	NPC153980
Intermediate Similarity	0.7059	NPC471194
Intermediate Similarity	0.7059	NPC6865
Intermediate Similarity	0.7056	NPC328924
Intermediate Similarity	0.7048	NPC64216
Intermediate Similarity	0.7014	NPC72956
Intermediate Similarity	0.7009	NPC477715
Intermediate Similarity	0.7005	NPC472119
Remote Similarity	0.6996	NPC478157
Remote Similarity	0.6986	NPC472323
Remote Similarity	0.6982	NPC75634
Remote Similarity	0.6976	NPC219336
Remote Similarity	0.6951	NPC282247
Remote Similarity	0.6942	NPC15840
Remote Similarity	0.6936	NPC285343
Remote Similarity	0.6927	NPC183662
Remote Similarity	0.6927	NPC217372
Remote Similarity	0.6927	NPC15573
Remote Similarity	0.6923	NPC228835
Remote Similarity	0.6923	NPC478158
Remote Similarity	0.6915	NPC56233
Remote Similarity	0.6903	NPC473310
Remote Similarity	0.6898	NPC293917
Remote Similarity	0.6897	NPC470730
Remote Similarity	0.6897	NPC477175
Remote Similarity	0.6889	NPC471192
Remote Similarity	0.687	NPC74619
Remote Similarity	0.6867	NPC475859
Remote Similarity	0.6867	NPC475969
Remote Similarity	0.6864	NPC471191
Remote Similarity	0.686	NPC91179
Remote Similarity	0.6856	NPC253987
Remote Similarity	0.6845	NPC64436
Remote Similarity	0.6838	NPC165743
Remote Similarity	0.6838	NPC89987
Remote Similarity	0.6833	NPC54420
Remote Similarity	0.6827	NPC113626
Remote Similarity	0.6825	NPC17059
Remote Similarity	0.6824	NPC470729
Remote Similarity	0.6824	NPC477176
Remote Similarity	0.681	NPC476341
Remote Similarity	0.6809	NPC220852
Remote Similarity	0.6806	NPC471199
Remote Similarity	0.6806	NPC472542
Remote Similarity	0.6806	NPC472541
Remote Similarity	0.6797	NPC19170
Remote Similarity	0.6795	NPC474877
Remote Similarity	0.6795	NPC477177
Remote Similarity	0.6793	NPC28945
Remote Similarity	0.6792	NPC321708
Remote Similarity	0.6792	NPC175474
Remote Similarity	0.6792	NPC213629
Remote Similarity	0.6787	NPC238457
Remote Similarity	0.6786	NPC320968
Remote Similarity	0.6783	NPC327095
Remote Similarity	0.6783	NPC312942
Remote Similarity	0.6781	NPC56109
Remote Similarity	0.6781	NPC191382
Remote Similarity	0.6779	NPC469896
Remote Similarity	0.6774	NPC474916
Remote Similarity	0.6774	NPC171317
Remote Similarity	0.6771	NPC162860
Remote Similarity	0.6766	NPC194881
Remote Similarity	0.6759	NPC472539
Remote Similarity	0.6759	NPC472540
Remote Similarity	0.6759	NPC470787
Remote Similarity	0.6753	NPC476817
Remote Similarity	0.6753	NPC40455
Remote Similarity	0.6743	NPC106118
Remote Similarity	0.674	NPC470731
Remote Similarity	0.6737	NPC63279
Remote Similarity	0.6734	NPC478006
Remote Similarity	0.6731	NPC11126
Remote Similarity	0.6731	NPC126709
Remote Similarity	0.6731	NPC248041
Remote Similarity	0.6726	NPC116555
Remote Similarity	0.6714	NPC159125
Remote Similarity	0.6712	NPC249150
Remote Similarity	0.6712	NPC79129
Remote Similarity	0.6712	NPC49196
Remote Similarity	0.6712	NPC81654
Remote Similarity	0.6712	NPC195461
Remote Similarity	0.6712	NPC313985
Remote Similarity	0.6711	NPC242923
Remote Similarity	0.6709	NPC297862
Remote Similarity	0.6709	NPC297642
Remote Similarity	0.6705	NPC477633
Remote Similarity	0.67	NPC104345
Remote Similarity	0.6697	NPC50503
Remote Similarity	0.6683	NPC234987
Remote Similarity	0.6683	NPC145885
Remote Similarity	0.6683	NPC84827
Remote Similarity	0.6683	NPC14113
Remote Similarity	0.6682	NPC258480
Remote Similarity	0.6682	NPC243850
Remote Similarity	0.6681	NPC116622
Remote Similarity	0.6681	NPC229893
Remote Similarity	0.668	NPC478010
Remote Similarity	0.668	NPC478009
Remote Similarity	0.6667	NPC470732
Remote Similarity	0.6667	NPC472207
Remote Similarity	0.6667	NPC477420
Remote Similarity	0.6667	NPC317054
Remote Similarity	0.6667	NPC474896
Remote Similarity	0.6667	NPC477418
Remote Similarity	0.6667	NPC186351
Remote Similarity	0.6651	NPC472107
Remote Similarity	0.6651	NPC283219
Remote Similarity	0.6651	NPC99939
Remote Similarity	0.6651	NPC308931
Remote Similarity	0.6651	NPC79062
Remote Similarity	0.664	NPC315467
Remote Similarity	0.6638	NPC155444
Remote Similarity	0.6638	NPC31097
Remote Similarity	0.6635	NPC267885
Remote Similarity	0.6623	NPC272174
Remote Similarity	0.6622	NPC317701
Remote Similarity	0.6621	NPC52557
Remote Similarity	0.662	NPC135601
Remote Similarity	0.662	NPC66210
Remote Similarity	0.662	NPC141612
Remote Similarity	0.662	NPC17273
Remote Similarity	0.6618	NPC161861
Remote Similarity	0.6609	NPC475736
Remote Similarity	0.6608	NPC31385
Remote Similarity	0.6608	NPC75726
Remote Similarity	0.6608	NPC110602
Remote Similarity	0.6606	NPC245916
Remote Similarity	0.6605	NPC324091
Remote Similarity	0.6605	NPC329858
Remote Similarity	0.6604	NPC165495
Remote Similarity	0.6603	NPC111275
Remote Similarity	0.6587	NPC110500
Remote Similarity	0.6587	NPC149155
Remote Similarity	0.6587	NPC203468
Remote Similarity	0.6579	NPC221100
Remote Similarity	0.6579	NPC234078
Remote Similarity	0.6575	NPC141454
Remote Similarity	0.6575	NPC469736
Remote Similarity	0.6574	NPC276430
Remote Similarity	0.6574	NPC472097
Remote Similarity	0.6573	NPC314882
Remote Similarity	0.6573	NPC133003
Remote Similarity	0.6569	NPC478182
Remote Similarity	0.6569	NPC158055
Remote Similarity	0.6568	NPC156003
Remote Similarity	0.6565	NPC267811
Remote Similarity	0.6558	NPC102338
Remote Similarity	0.6558	NPC111602
Remote Similarity	0.6558	NPC63199
Remote Similarity	0.6558	NPC196251
Remote Similarity	0.6553	NPC24370
Remote Similarity	0.6553	NPC319232
Remote Similarity	0.6547	NPC295548
Remote Similarity	0.6545	NPC265576
Remote Similarity	0.6544	NPC471386
Remote Similarity	0.6542	NPC235684
Remote Similarity	0.654	NPC326363
Remote Similarity	0.6533	NPC477065
Remote Similarity	0.6533	NPC166492
Remote Similarity	0.6533	NPC472538
Remote Similarity	0.6533	NPC473362
Remote Similarity	0.6533	NPC66936
Remote Similarity	0.6526	NPC21429
Remote Similarity	0.6516	NPC100321
Remote Similarity	0.6509	NPC313804
Remote Similarity	0.6509	NPC308906
Remote Similarity	0.6509	NPC315804
Remote Similarity	0.6508	NPC472846
Remote Similarity	0.6507	NPC317752
Remote Similarity	0.6502	NPC476874

Drug Structure

NPD7557 OpenBabel08211712022D 39 43 0 0 1 0 0 0 0 0999 V2000 -4.1736 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8208 -5.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1080 -4.2259 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 4.3301 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 2.5981 -2.5000 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 3.4641 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 2.5981 -1.5000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7698 -2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -3.1554 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 -3.4533 -1.4612 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 -2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -3.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -2.2044 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 2.5981 0.5000 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 -5.4607 -3.6907 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 1 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 0.5000 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 -1.0739 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1299 -4.4338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -1.6691 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 0.8660 1.5000 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 26 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 25 1 0 0 0 0 19 35 1 0 0 0 0 20 32 2 0 0 0 0 20 34 1 0 0 0 0 21 26 1 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 31 1 1 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 38 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011962
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311345
ChEBI
CAS Number

Drug Properties

Molecular Weight	508.25
ALogP	-0.0246
MLogP	4.1
XLogP	7.899
HDA	7
HBD	1
Rotatable Bonds	12
TPSA	78.67
RO5 Violation	1