NPASS drugs

Drug Information

Drug ID:	NPD7712
Drug Name:
Molecular Formula:	C32H39N7O6
Canonical SMILES:	OC(=N)C[C@@H](C(=N[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=NC(C)(C)C)O)O)Cc1ccccc1)O)N=C(c1cnc2c(n1)cccc2)O
Standard InCHI:	InChI=1S/C32H39N7O6/c1-32(2,3)38-30(44)25-14-9-15-39(25)31(45)27(41)22(16-19-10-5-4-6-11-19)36-28(42)23(17-26(33)40)37-29(43)24-18-34-20-12-7-8-13-21(20)35-24/h4-8,10-13,18,22-23,25,27,41H,9,14-17H2,1-3H3,(H2,33,40)(H,36,42)(H,37,43)(H,38,44)/t22-,23-,25-,27-/m0/s1
Standard InCHIKey:	UYZMZENNYRSFDS-QNWDWTFCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7712

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	230
0.1-0.2	1282
0.2-0.3	9385
0.3-0.4	14320
0.4-0.5	2331
0.5-0.6	1758
0.6-0.7	1371
0.7-0.8	211
0.8-0.85	2
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	0.8135	NPC473763
Intermediate Similarity	0.8135	NPC117244
Intermediate Similarity	0.7941	NPC162860
Intermediate Similarity	0.7895	NPC281049
Intermediate Similarity	0.7854	NPC478158
Intermediate Similarity	0.7843	NPC54420
Intermediate Similarity	0.7826	NPC75634
Intermediate Similarity	0.7822	NPC155143
Intermediate Similarity	0.7772	NPC475506
Intermediate Similarity	0.7751	NPC478157
Intermediate Similarity	0.7744	NPC94752
Intermediate Similarity	0.7737	NPC469938
Intermediate Similarity	0.7721	NPC319232
Intermediate Similarity	0.7721	NPC24370
Intermediate Similarity	0.7671	NPC323752
Intermediate Similarity	0.7624	NPC473640
Intermediate Similarity	0.7624	NPC212213
Intermediate Similarity	0.7604	NPC476491
Intermediate Similarity	0.7596	NPC107077
Intermediate Similarity	0.7596	NPC223791
Intermediate Similarity	0.7586	NPC100321
Intermediate Similarity	0.7576	NPC213629
Intermediate Similarity	0.7561	NPC476874
Intermediate Similarity	0.7547	NPC471192
Intermediate Similarity	0.7546	NPC64216
Intermediate Similarity	0.7523	NPC313804
Intermediate Similarity	0.7523	NPC186351
Intermediate Similarity	0.7523	NPC315804
Intermediate Similarity	0.75	NPC313421
Intermediate Similarity	0.7477	NPC473310
Intermediate Similarity	0.7476	NPC182507
Intermediate Similarity	0.7462	NPC228835
Intermediate Similarity	0.7455	NPC326363
Intermediate Similarity	0.7451	NPC239954
Intermediate Similarity	0.7451	NPC149708
Intermediate Similarity	0.7451	NPC171317
Intermediate Similarity	0.7441	NPC320968
Intermediate Similarity	0.7437	NPC17059
Intermediate Similarity	0.7436	NPC248462
Intermediate Similarity	0.7427	NPC300183
Intermediate Similarity	0.7415	NPC293917
Intermediate Similarity	0.7411	NPC48938
Intermediate Similarity	0.7406	NPC6865
Intermediate Similarity	0.7406	NPC153980
Intermediate Similarity	0.7398	NPC24864
Intermediate Similarity	0.7398	NPC15840
Intermediate Similarity	0.7395	NPC477714
Intermediate Similarity	0.7371	NPC54744
Intermediate Similarity	0.7366	NPC474916
Intermediate Similarity	0.7366	NPC168911
Intermediate Similarity	0.7358	NPC72956
Intermediate Similarity	0.7349	NPC477715
Intermediate Similarity	0.7347	NPC11126
Intermediate Similarity	0.7342	NPC475969
Intermediate Similarity	0.7342	NPC475859
Intermediate Similarity	0.7342	NPC474877
Intermediate Similarity	0.7333	NPC184225
Intermediate Similarity	0.733	NPC191382
Intermediate Similarity	0.733	NPC56109
Intermediate Similarity	0.7321	NPC473376
Intermediate Similarity	0.7321	NPC325976
Intermediate Similarity	0.7321	NPC314930
Intermediate Similarity	0.7321	NPC214827
Intermediate Similarity	0.7321	NPC472259
Intermediate Similarity	0.7311	NPC5145
Intermediate Similarity	0.7309	NPC89987
Intermediate Similarity	0.7308	NPC193761
Intermediate Similarity	0.7308	NPC57398
Intermediate Similarity	0.73	NPC62749
Intermediate Similarity	0.7297	NPC470729
Intermediate Similarity	0.7297	NPC477175
Intermediate Similarity	0.7297	NPC470730
Intermediate Similarity	0.7297	NPC477176
Intermediate Similarity	0.7295	NPC470497
Intermediate Similarity	0.7286	NPC470003
Intermediate Similarity	0.7282	NPC265576
Intermediate Similarity	0.7277	NPC78375
Intermediate Similarity	0.7277	NPC469813
Intermediate Similarity	0.7277	NPC476446
Intermediate Similarity	0.7277	NPC63279
Intermediate Similarity	0.7269	NPC238945
Intermediate Similarity	0.7265	NPC477177
Intermediate Similarity	0.7264	NPC472323
Intermediate Similarity	0.726	NPC155444
Intermediate Similarity	0.7257	NPC28945
Intermediate Similarity	0.7255	NPC198673
Intermediate Similarity	0.7252	NPC33949
Intermediate Similarity	0.7251	NPC323927
Intermediate Similarity	0.7244	NPC297642
Intermediate Similarity	0.7243	NPC31385
Intermediate Similarity	0.7243	NPC110602
Intermediate Similarity	0.7243	NPC75726
Intermediate Similarity	0.7243	NPC471193
Intermediate Similarity	0.7243	NPC471194
Intermediate Similarity	0.7241	NPC243716
Intermediate Similarity	0.724	NPC214142
Intermediate Similarity	0.7238	NPC470500
Intermediate Similarity	0.7232	NPC165743
Intermediate Similarity	0.7231	NPC314603
Intermediate Similarity	0.722	NPC95240
Intermediate Similarity	0.7217	NPC475024
Intermediate Similarity	0.7214	NPC478077
Intermediate Similarity	0.7212	NPC478028
Intermediate Similarity	0.7208	NPC326575
Intermediate Similarity	0.7208	NPC64436
Intermediate Similarity	0.7207	NPC261251
Intermediate Similarity	0.7204	NPC238457
Intermediate Similarity	0.7202	NPC56233
Intermediate Similarity	0.72	NPC207851
Intermediate Similarity	0.72	NPC165495
Intermediate Similarity	0.72	NPC220852
Intermediate Similarity	0.7198	NPC102008
Intermediate Similarity	0.7195	NPC19170
Intermediate Similarity	0.7181	NPC285343
Intermediate Similarity	0.7175	NPC100547
Intermediate Similarity	0.7172	NPC12649
Intermediate Similarity	0.717	NPC473362
Intermediate Similarity	0.717	NPC225821
Intermediate Similarity	0.717	NPC166492
Intermediate Similarity	0.7163	NPC87856
Intermediate Similarity	0.7156	NPC54803
Intermediate Similarity	0.7156	NPC470505
Intermediate Similarity	0.7156	NPC321592
Intermediate Similarity	0.7149	NPC478029
Intermediate Similarity	0.7149	NPC476817
Intermediate Similarity	0.7143	NPC203614
Intermediate Similarity	0.7143	NPC328596
Intermediate Similarity	0.7143	NPC322135
Intermediate Similarity	0.7143	NPC328318
Intermediate Similarity	0.7143	NPC321708
Intermediate Similarity	0.7143	NPC223409
Intermediate Similarity	0.7137	NPC477549
Intermediate Similarity	0.7136	NPC258062
Intermediate Similarity	0.7136	NPC294693
Intermediate Similarity	0.7136	NPC91179
Intermediate Similarity	0.713	NPC34580
Intermediate Similarity	0.713	NPC124920
Intermediate Similarity	0.713	NPC476492
Intermediate Similarity	0.713	NPC118559
Intermediate Similarity	0.713	NPC234078
Intermediate Similarity	0.713	NPC304307
Intermediate Similarity	0.713	NPC221100
Intermediate Similarity	0.7129	NPC235684
Intermediate Similarity	0.7129	NPC90415
Intermediate Similarity	0.7124	NPC323198
Intermediate Similarity	0.7123	NPC475288
Intermediate Similarity	0.7122	NPC471448
Intermediate Similarity	0.7114	NPC46895
Intermediate Similarity	0.7113	NPC160105
Intermediate Similarity	0.7111	NPC14288
Intermediate Similarity	0.7108	NPC95783
Intermediate Similarity	0.7104	NPC31097
Intermediate Similarity	0.7104	NPC312942
Intermediate Similarity	0.7104	NPC327095
Intermediate Similarity	0.7104	NPC253987
Intermediate Similarity	0.71	NPC113626
Intermediate Similarity	0.7098	NPC297862
Intermediate Similarity	0.7098	NPC478184
Intermediate Similarity	0.7098	NPC478182
Intermediate Similarity	0.7089	NPC316403
Intermediate Similarity	0.7087	NPC474177
Intermediate Similarity	0.7085	NPC248041
Intermediate Similarity	0.7085	NPC133261
Intermediate Similarity	0.7085	NPC283219
Intermediate Similarity	0.7085	NPC126709
Intermediate Similarity	0.7081	NPC81535
Intermediate Similarity	0.7079	NPC62510
Intermediate Similarity	0.7077	NPC63751
Intermediate Similarity	0.7076	NPC314882
Intermediate Similarity	0.7075	NPC475070
Intermediate Similarity	0.7072	NPC229893
Intermediate Similarity	0.7072	NPC40455
Intermediate Similarity	0.7071	NPC267885
Intermediate Similarity	0.7071	NPC150048
Intermediate Similarity	0.7071	NPC203754
Intermediate Similarity	0.7067	NPC227582
Intermediate Similarity	0.7067	NPC69843
Intermediate Similarity	0.7064	NPC132211
Intermediate Similarity	0.7064	NPC470732
Intermediate Similarity	0.7064	NPC470731
Intermediate Similarity	0.7059	NPC474896
Intermediate Similarity	0.7059	NPC175474
Intermediate Similarity	0.7059	NPC471506
Intermediate Similarity	0.7054	NPC475258
Intermediate Similarity	0.7051	NPC229348
Intermediate Similarity	0.705	NPC73994
Intermediate Similarity	0.7048	NPC252338
Intermediate Similarity	0.7044	NPC315555
Intermediate Similarity	0.7035	NPC14113
Intermediate Similarity	0.7035	NPC145885
Intermediate Similarity	0.7035	NPC84827
Intermediate Similarity	0.7033	NPC65408
Intermediate Similarity	0.7033	NPC470499
Intermediate Similarity	0.7032	NPC472285
Intermediate Similarity	0.703	NPC284678
Intermediate Similarity	0.7028	NPC98715
Intermediate Similarity	0.7028	NPC317701
Intermediate Similarity	0.7028	NPC200836
Intermediate Similarity	0.7028	NPC165599
Intermediate Similarity	0.7028	NPC53144

Drug Structure

NPD7712 OpenBabel08211712032D 51 54 0 0 1 0 0 0 0 0999 V2000 2.6418 2.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 2.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 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 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 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 0.8660 -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 -6.9282 -5.0000 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 -1.0827 1.2024 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 1 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 -0.1045 0.9945 0.0000 C 0 0 1 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 0.8660 -1.5000 0.0000 C 0 0 1 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 -3.4641 -3.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 1.3546 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 -1.7321 -5.0000 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 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 2.6418 0.0000 O 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 -0.0000 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 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 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 3.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 25 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 17 26 1 0 0 0 0 18 24 1 0 0 0 0 18 34 2 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 16 1 6 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 17 1 6 0 0 0 23 28 1 0 0 0 0 23 37 1 0 0 0 0 24 29 1 0 0 0 0 24 35 2 0 0 0 0 25 30 1 1 0 0 0 25 39 1 0 0 0 0 26 33 2 0 0 0 0 26 40 1 0 0 0 0 27 31 1 1 0 0 0 27 41 1 0 0 0 0 28 36 2 3 0 0 0 28 42 1 0 0 0 0 29 37 2 3 0 0 0 29 43 1 0 0 0 0 30 38 2 3 0 0 0 30 44 1 0 0 0 0 31 39 1 0 0 0 0 31 45 2 0 0 0 0 32 38 1 0 0 0 0 33 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 43 50 1 0 0 0 0 44 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014591
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	464206
ChEBI
CAS Number

Drug Properties

Molecular Weight	617.30
ALogP	-1.4889
MLogP	3.55
XLogP	4.797
HDA	13
HBD	6
Rotatable Bonds	21
TPSA	208.17
RO5 Violation	3