NPASS drugs

Drug Information

Drug ID:	NPD7603
Drug Name:	A-70276
Molecular Formula:	C31H38N4O4
Canonical SMILES:	CCCCCN(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N=C(c1cc(O)c2c(n1)c(O)ccc2)O)CCCCC
Standard InCHI:	InChI=1S/C31H38N4O4/c1-3-5-9-16-35(17-10-6-4-2)31(39)26(18-21-20-32-24-14-8-7-12-22(21)24)34-30(38)25-19-28(37)23-13-11-15-27(36)29(23)33-25/h7-8,11-15,19-20,26,32,36H,3-6,9-10,16-18H2,1-2H3,(H,33,37)(H,34,38)/t26-/m1/s1
Standard InCHIKey:	BYIBEZIVVZSAAH-AREMUKBSSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7603

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	347
0.1-0.2	2088
0.2-0.3	10164
0.3-0.4	8135
0.4-0.5	6624
0.5-0.6	1737
0.6-0.7	1290
0.7-0.8	488
0.8-0.85	12
0.85-0.9	5
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
High Similarity	0.8657	NPC326363
High Similarity	0.8584	NPC325976
High Similarity	0.8519	NPC24370
High Similarity	0.8519	NPC319232
High Similarity	0.8507	NPC184225
Intermediate Similarity	0.8341	NPC476167
Intermediate Similarity	0.8293	NPC192315
Intermediate Similarity	0.8288	NPC323752
Intermediate Similarity	0.8143	NPC475070
Intermediate Similarity	0.8125	NPC315491
Intermediate Similarity	0.8125	NPC45459
Intermediate Similarity	0.8122	NPC5145
Intermediate Similarity	0.8114	NPC473312
Intermediate Similarity	0.8069	NPC94752
Intermediate Similarity	0.8057	NPC470500
Intermediate Similarity	0.8049	NPC324149
Intermediate Similarity	0.8009	NPC476098
Intermediate Similarity	0.7975	NPC478006
Intermediate Similarity	0.7974	NPC477549
Intermediate Similarity	0.7972	NPC478157
Intermediate Similarity	0.7945	NPC264285
Intermediate Similarity	0.7936	NPC322064
Intermediate Similarity	0.7915	NPC153400
Intermediate Similarity	0.7909	NPC313804
Intermediate Similarity	0.7909	NPC315804
Intermediate Similarity	0.79	NPC27041
Intermediate Similarity	0.7897	NPC270918
Intermediate Similarity	0.7895	NPC156704
Intermediate Similarity	0.7893	NPC478010
Intermediate Similarity	0.7893	NPC478009
Intermediate Similarity	0.7882	NPC228835
Intermediate Similarity	0.7881	NPC314882
Intermediate Similarity	0.7876	NPC476451
Intermediate Similarity	0.7874	NPC99666
Intermediate Similarity	0.786	NPC28945
Intermediate Similarity	0.7857	NPC214142
Intermediate Similarity	0.7857	NPC475746
Intermediate Similarity	0.7854	NPC470799
Intermediate Similarity	0.7854	NPC8022
Intermediate Similarity	0.7851	NPC182222
Intermediate Similarity	0.7851	NPC315467
Intermediate Similarity	0.7838	NPC473317
Intermediate Similarity	0.7832	NPC95240
Intermediate Similarity	0.7826	NPC41679
Intermediate Similarity	0.7824	NPC478158
Intermediate Similarity	0.7822	NPC304307
Intermediate Similarity	0.7822	NPC118559
Intermediate Similarity	0.7822	NPC261251
Intermediate Similarity	0.7822	NPC186351
Intermediate Similarity	0.7822	NPC124920
Intermediate Similarity	0.7822	NPC34580
Intermediate Similarity	0.7818	NPC476041
Intermediate Similarity	0.7818	NPC304926
Intermediate Similarity	0.7816	NPC213629
Intermediate Similarity	0.7805	NPC171171
Intermediate Similarity	0.7803	NPC16352
Intermediate Similarity	0.7798	NPC75634
Intermediate Similarity	0.7793	NPC276657
Intermediate Similarity	0.7792	NPC477861
Intermediate Similarity	0.7788	NPC100547
Intermediate Similarity	0.7783	NPC15801
Intermediate Similarity	0.7783	NPC281049
Intermediate Similarity	0.7783	NPC213308
Intermediate Similarity	0.7778	NPC477111
Intermediate Similarity	0.7772	NPC11126
Intermediate Similarity	0.7763	NPC54803
Intermediate Similarity	0.7763	NPC477516
Intermediate Similarity	0.7763	NPC207686
Intermediate Similarity	0.7763	NPC321592
Intermediate Similarity	0.7756	NPC314002
Intermediate Similarity	0.7754	NPC26543
Intermediate Similarity	0.7753	NPC223409
Intermediate Similarity	0.7753	NPC322135
Intermediate Similarity	0.7742	NPC162860
Intermediate Similarity	0.7737	NPC314056
Intermediate Similarity	0.7733	NPC125597
Intermediate Similarity	0.7731	NPC54420
Intermediate Similarity	0.7725	NPC295452
Intermediate Similarity	0.7725	NPC171393
Intermediate Similarity	0.7719	NPC14288
Intermediate Similarity	0.7714	NPC117980
Intermediate Similarity	0.7707	NPC204717
Intermediate Similarity	0.7706	NPC285343
Intermediate Similarity	0.7703	NPC303658
Intermediate Similarity	0.7689	NPC171317
Intermediate Similarity	0.7685	NPC477113
Intermediate Similarity	0.7681	NPC17059
Intermediate Similarity	0.7674	NPC476138
Intermediate Similarity	0.7674	NPC245816
Intermediate Similarity	0.7672	NPC82472
Intermediate Similarity	0.7667	NPC53534
Intermediate Similarity	0.7661	NPC478012
Intermediate Similarity	0.7661	NPC478011
Intermediate Similarity	0.7659	NPC220765
Intermediate Similarity	0.7656	NPC117244
Intermediate Similarity	0.7656	NPC473763
Intermediate Similarity	0.7652	NPC284888
Intermediate Similarity	0.7652	NPC220852
Intermediate Similarity	0.7652	NPC323198
Intermediate Similarity	0.765	NPC473764
Intermediate Similarity	0.765	NPC314940
Intermediate Similarity	0.765	NPC88008
Intermediate Similarity	0.7644	NPC321708
Intermediate Similarity	0.7642	NPC77555
Intermediate Similarity	0.7642	NPC478013
Intermediate Similarity	0.7639	NPC473376
Intermediate Similarity	0.7636	NPC26679
Intermediate Similarity	0.7634	NPC272174
Intermediate Similarity	0.7631	NPC314176
Intermediate Similarity	0.7628	NPC211813
Intermediate Similarity	0.7628	NPC155143
Intermediate Similarity	0.7627	NPC178858
Intermediate Similarity	0.7619	NPC33064
Intermediate Similarity	0.7619	NPC245055
Intermediate Similarity	0.7617	NPC19872
Intermediate Similarity	0.7613	NPC469928
Intermediate Similarity	0.7613	NPC477110
Intermediate Similarity	0.7609	NPC101543
Intermediate Similarity	0.7609	NPC469554
Intermediate Similarity	0.7606	NPC306376
Intermediate Similarity	0.7602	NPC476287
Intermediate Similarity	0.76	NPC60621
Intermediate Similarity	0.76	NPC474896
Intermediate Similarity	0.7598	NPC42979
Intermediate Similarity	0.7596	NPC46580
Intermediate Similarity	0.7595	NPC471891
Intermediate Similarity	0.7593	NPC475774
Intermediate Similarity	0.7593	NPC53144
Intermediate Similarity	0.7588	NPC6215
Intermediate Similarity	0.7586	NPC224764
Intermediate Similarity	0.7581	NPC475506
Intermediate Similarity	0.758	NPC185782
Intermediate Similarity	0.758	NPC476116
Intermediate Similarity	0.7578	NPC305984
Intermediate Similarity	0.7578	NPC469727
Intermediate Similarity	0.7573	NPC48938
Intermediate Similarity	0.757	NPC293917
Intermediate Similarity	0.7569	NPC283117
Intermediate Similarity	0.7566	NPC31097
Intermediate Similarity	0.7566	NPC478141
Intermediate Similarity	0.7565	NPC477112
Intermediate Similarity	0.7561	NPC271792
Intermediate Similarity	0.7551	NPC152620
Intermediate Similarity	0.7545	NPC477714
Intermediate Similarity	0.7535	NPC249040
Intermediate Similarity	0.7534	NPC330009
Intermediate Similarity	0.7533	NPC229893
Intermediate Similarity	0.7523	NPC473640
Intermediate Similarity	0.7521	NPC470784
Intermediate Similarity	0.7521	NPC161801
Intermediate Similarity	0.7512	NPC200836
Intermediate Similarity	0.7511	NPC213530
Intermediate Similarity	0.7511	NPC269270
Intermediate Similarity	0.7511	NPC193267
Intermediate Similarity	0.7511	NPC82370
Intermediate Similarity	0.75	NPC477715
Intermediate Similarity	0.75	NPC293151
Intermediate Similarity	0.75	NPC61038
Intermediate Similarity	0.75	NPC300183
Intermediate Similarity	0.7489	NPC118228
Intermediate Similarity	0.7489	NPC470501
Intermediate Similarity	0.7489	NPC316403
Intermediate Similarity	0.7479	NPC184680
Intermediate Similarity	0.7478	NPC14686
Intermediate Similarity	0.7478	NPC194740
Intermediate Similarity	0.7478	NPC314954
Intermediate Similarity	0.7477	NPC227582
Intermediate Similarity	0.7477	NPC472259
Intermediate Similarity	0.7477	NPC31385
Intermediate Similarity	0.7477	NPC75726
Intermediate Similarity	0.7477	NPC110602
Intermediate Similarity	0.7465	NPC276517
Intermediate Similarity	0.7464	NPC235684
Intermediate Similarity	0.7463	NPC184964
Intermediate Similarity	0.7458	NPC148889
Intermediate Similarity	0.7457	NPC196718
Intermediate Similarity	0.7457	NPC200553
Intermediate Similarity	0.7457	NPC279189
Intermediate Similarity	0.7456	NPC167908
Intermediate Similarity	0.7455	NPC287208
Intermediate Similarity	0.7454	NPC470497
Intermediate Similarity	0.7447	NPC470785
Intermediate Similarity	0.7445	NPC470502
Intermediate Similarity	0.7444	NPC54744
Intermediate Similarity	0.7443	NPC175602
Intermediate Similarity	0.7442	NPC131887
Intermediate Similarity	0.7442	NPC212213
Intermediate Similarity	0.7438	NPC252590
Intermediate Similarity	0.7432	NPC294375
Intermediate Similarity	0.7427	NPC126709
Intermediate Similarity	0.7427	NPC283219
Intermediate Similarity	0.7427	NPC248041
Intermediate Similarity	0.7421	NPC223791
Intermediate Similarity	0.7421	NPC107077
Intermediate Similarity	0.7419	NPC471944
Intermediate Similarity	0.7416	NPC308931
Intermediate Similarity	0.7416	NPC99939
Intermediate Similarity	0.7415	NPC267885
Intermediate Similarity	0.7414	NPC475969
Intermediate Similarity	0.7414	NPC475859

Drug Structure

NPD7603 OpenBabel08211712022D 43 46 0 0 1 0 0 0 0 0999 V2000 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 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 -6.0622 -4.5000 0.0000 C 0 0 0 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 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7864 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4774 3.5741 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 -5.1962 -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 -6.1173 1.8799 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 -5.4993 3.7820 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 2.0878 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 -5.1391 2.0878 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 -4.8301 3.0388 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 -3.4641 -0.0000 0.0000 C 0 0 2 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 -0.0000 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 -1.7321 0.0000 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 -3.8301 3.0388 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 0.5000 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 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 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 -3.2423 3.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 22 2 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 27 2 0 0 0 0 16 35 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 19 25 2 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 30 1 0 0 0 0 25 33 1 0 0 0 0 26 18 1 1 0 0 0 26 31 1 0 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 3 0 0 0 30 38 1 0 0 0 0 31 35 1 0 0 0 0 31 39 2 0 0 0 0 32 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012151
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	530.29
ALogP	-3.7543
MLogP	3.99
XLogP	6.028
HDA	6
HBD	4
Rotatable Bonds	19
TPSA	122.04
RO5 Violation	2