NPASS drugs

Drug Information

Drug ID:	NPD7727
Drug Name:	DG-17
Molecular Formula:	C32H42N6O6
Canonical SMILES:	OC(=N)C[C@@H](C(=N[C@H]([C@H](CN(C(C)C)N=C(OC(C)(C)C)O)O)Cc1ccccc1)O)NC(=O)c1ccc2c(n1)cccc2
Standard InCHI:	InChI=1S/C32H42N6O6/c1-20(2)38(37-31(43)44-32(3,4)5)19-27(39)25(17-21-11-7-6-8-12-21)35-30(42)26(18-28(33)40)36-29(41)24-16-15-22-13-9-10-14-23(22)34-24/h6-16,20,25-27,39H,17-19H2,1-5H3,(H2,33,40)(H,35,42)(H,36,41)(H,37,43)/t25-,26-,27-/m0/s1
Standard InCHIKey:	XKCZQDVCAFLJSK-QKDODKLFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7727

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	204
0.1-0.2	1128
0.2-0.3	6927
0.3-0.4	14965
0.4-0.5	4292
0.5-0.6	1928
0.6-0.7	1270
0.7-0.8	176
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	0.7751	NPC281049
Intermediate Similarity	0.772	NPC133003
Intermediate Similarity	0.7621	NPC478158
Intermediate Similarity	0.7608	NPC477979
Intermediate Similarity	0.759	NPC94752
Intermediate Similarity	0.7563	NPC324091
Intermediate Similarity	0.7536	NPC162860
Intermediate Similarity	0.7524	NPC478157
Intermediate Similarity	0.7523	NPC478141
Intermediate Similarity	0.7512	NPC75634
Intermediate Similarity	0.7451	NPC471944
Intermediate Similarity	0.744	NPC54420
Intermediate Similarity	0.7437	NPC117244
Intermediate Similarity	0.7437	NPC473763
Intermediate Similarity	0.7436	NPC470205
Intermediate Similarity	0.7415	NPC155143
Intermediate Similarity	0.7415	NPC476874
Intermediate Similarity	0.7409	NPC477516
Intermediate Similarity	0.7406	NPC471192
Intermediate Similarity	0.7395	NPC474896
Intermediate Similarity	0.7379	NPC165599
Intermediate Similarity	0.7376	NPC102592
Intermediate Similarity	0.7376	NPC79356
Intermediate Similarity	0.7371	NPC219336
Intermediate Similarity	0.7366	NPC475506
Intermediate Similarity	0.7361	NPC31097
Intermediate Similarity	0.735	NPC243716
Intermediate Similarity	0.7349	NPC272174
Intermediate Similarity	0.7346	NPC471194
Intermediate Similarity	0.7346	NPC471193
Intermediate Similarity	0.7346	NPC6865
Intermediate Similarity	0.7346	NPC153980
Intermediate Similarity	0.7333	NPC469896
Intermediate Similarity	0.7327	NPC64216
Intermediate Similarity	0.7327	NPC475271
Intermediate Similarity	0.732	NPC15573
Intermediate Similarity	0.732	NPC217372
Intermediate Similarity	0.732	NPC183662
Intermediate Similarity	0.731	NPC470003
Intermediate Similarity	0.7308	NPC471191
Intermediate Similarity	0.7306	NPC469938
Intermediate Similarity	0.7299	NPC72956
Intermediate Similarity	0.729	NPC312645
Intermediate Similarity	0.7277	NPC472210
Intermediate Similarity	0.7277	NPC81802
Intermediate Similarity	0.7277	NPC247735
Intermediate Similarity	0.7277	NPC472295
Intermediate Similarity	0.7277	NPC269886
Intermediate Similarity	0.7273	NPC244741
Intermediate Similarity	0.7256	NPC174788
Intermediate Similarity	0.725	NPC175474
Intermediate Similarity	0.7246	NPC328318
Intermediate Similarity	0.7246	NPC328596
Intermediate Similarity	0.7245	NPC91179
Intermediate Similarity	0.7243	NPC322064
Intermediate Similarity	0.7236	NPC90415
Intermediate Similarity	0.7236	NPC235684
Intermediate Similarity	0.7236	NPC17273
Intermediate Similarity	0.7236	NPC141612
Intermediate Similarity	0.7236	NPC135601
Intermediate Similarity	0.723	NPC472291
Intermediate Similarity	0.723	NPC317752
Intermediate Similarity	0.723	NPC89508
Intermediate Similarity	0.7229	NPC313587
Intermediate Similarity	0.7229	NPC315893
Intermediate Similarity	0.7229	NPC316110
Intermediate Similarity	0.7222	NPC228835
Intermediate Similarity	0.722	NPC473640
Intermediate Similarity	0.7212	NPC317701
Intermediate Similarity	0.7206	NPC472293
Intermediate Similarity	0.7204	NPC107077
Intermediate Similarity	0.7204	NPC477548
Intermediate Similarity	0.7204	NPC223791
Intermediate Similarity	0.7196	NPC322644
Intermediate Similarity	0.7195	NPC56109
Intermediate Similarity	0.7195	NPC191382
Intermediate Similarity	0.7184	NPC472297
Intermediate Similarity	0.7184	NPC472296
Intermediate Similarity	0.7183	NPC318299
Intermediate Similarity	0.7182	NPC24370
Intermediate Similarity	0.7182	NPC319232
Intermediate Similarity	0.7176	NPC82070
Intermediate Similarity	0.7172	NPC159125
Intermediate Similarity	0.717	NPC234999
Intermediate Similarity	0.7169	NPC476817
Intermediate Similarity	0.7165	NPC161861
Intermediate Similarity	0.7164	NPC213629
Intermediate Similarity	0.7163	NPC476114
Intermediate Similarity	0.7162	NPC95240
Intermediate Similarity	0.7157	NPC15840
Intermediate Similarity	0.715	NPC313985
Intermediate Similarity	0.715	NPC54744
Intermediate Similarity	0.715	NPC195461
Intermediate Similarity	0.715	NPC79129
Intermediate Similarity	0.715	NPC49196
Intermediate Similarity	0.715	NPC81654
Intermediate Similarity	0.715	NPC478077
Intermediate Similarity	0.715	NPC249150
Intermediate Similarity	0.7149	NPC261251
Intermediate Similarity	0.7143	NPC472292
Intermediate Similarity	0.7143	NPC317373
Intermediate Similarity	0.7136	NPC21429
Intermediate Similarity	0.7136	NPC171317
Intermediate Similarity	0.7136	NPC203635
Intermediate Similarity	0.7129	NPC472112
Intermediate Similarity	0.7123	NPC155444
Intermediate Similarity	0.7122	NPC245916
Intermediate Similarity	0.7122	NPC472116
Intermediate Similarity	0.7121	NPC113626
Intermediate Similarity	0.7117	NPC100547
Intermediate Similarity	0.7115	NPC300183
Intermediate Similarity	0.7114	NPC472323
Intermediate Similarity	0.7107	NPC11126
Intermediate Similarity	0.7104	NPC214142
Intermediate Similarity	0.7101	NPC192674
Intermediate Similarity	0.7101	NPC100321
Intermediate Similarity	0.7098	NPC54803
Intermediate Similarity	0.7098	NPC321592
Intermediate Similarity	0.7095	NPC327592
Intermediate Similarity	0.7094	NPC129909
Intermediate Similarity	0.7092	NPC151635
Intermediate Similarity	0.7087	NPC141454
Intermediate Similarity	0.7085	NPC472109
Intermediate Similarity	0.7085	NPC472110
Intermediate Similarity	0.7085	NPC322135
Intermediate Similarity	0.7085	NPC243058
Intermediate Similarity	0.7085	NPC223409
Intermediate Similarity	0.7079	NPC196251
Intermediate Similarity	0.7079	NPC63199
Intermediate Similarity	0.7079	NPC111602
Intermediate Similarity	0.7079	NPC102338
Intermediate Similarity	0.7077	NPC252572
Intermediate Similarity	0.7072	NPC34580
Intermediate Similarity	0.7072	NPC124920
Intermediate Similarity	0.7072	NPC476491
Intermediate Similarity	0.7072	NPC304307
Intermediate Similarity	0.7072	NPC118559
Intermediate Similarity	0.7067	NPC284888
Intermediate Similarity	0.7064	NPC52254
Intermediate Similarity	0.7062	NPC471943
Intermediate Similarity	0.7062	NPC472064
Intermediate Similarity	0.7059	NPC472113
Intermediate Similarity	0.7056	NPC320968
Intermediate Similarity	0.7054	NPC474877
Intermediate Similarity	0.7054	NPC14288
Intermediate Similarity	0.7054	NPC475969
Intermediate Similarity	0.7054	NPC475859
Intermediate Similarity	0.7053	NPC50503
Intermediate Similarity	0.7053	NPC52557
Intermediate Similarity	0.705	NPC207851
Intermediate Similarity	0.705	NPC477003
Intermediate Similarity	0.7041	NPC189812
Intermediate Similarity	0.7041	NPC329688
Intermediate Similarity	0.7032	NPC323969
Intermediate Similarity	0.7031	NPC189116
Intermediate Similarity	0.703	NPC17059
Intermediate Similarity	0.7028	NPC270918
Intermediate Similarity	0.7028	NPC474905
Intermediate Similarity	0.7028	NPC323927
Intermediate Similarity	0.7023	NPC475778
Intermediate Similarity	0.7022	NPC89987
Intermediate Similarity	0.7019	NPC293917
Intermediate Similarity	0.7018	NPC477714
Intermediate Similarity	0.7017	NPC472846
Intermediate Similarity	0.7014	NPC473376
Intermediate Similarity	0.7014	NPC314648
Intermediate Similarity	0.7009	NPC14812
Intermediate Similarity	0.7009	NPC477176
Intermediate Similarity	0.7009	NPC470730
Intermediate Similarity	0.7009	NPC477175
Intermediate Similarity	0.7009	NPC470729
Intermediate Similarity	0.7004	NPC57453
Intermediate Similarity	0.7	NPC143533
Intermediate Similarity	0.7	NPC193761
Intermediate Similarity	0.7	NPC472108
Intermediate Similarity	0.7	NPC139291
Remote Similarity	0.6991	NPC70155
Remote Similarity	0.6991	NPC63279
Remote Similarity	0.6991	NPC323752
Remote Similarity	0.699	NPC220151
Remote Similarity	0.699	NPC19692
Remote Similarity	0.699	NPC289299
Remote Similarity	0.699	NPC57994
Remote Similarity	0.6986	NPC254240
Remote Similarity	0.6986	NPC128265
Remote Similarity	0.6986	NPC312870
Remote Similarity	0.6986	NPC199851
Remote Similarity	0.6986	NPC294909
Remote Similarity	0.6982	NPC19170
Remote Similarity	0.6981	NPC315638
Remote Similarity	0.6981	NPC277350
Remote Similarity	0.6981	NPC313796
Remote Similarity	0.6981	NPC314855
Remote Similarity	0.6981	NPC313345
Remote Similarity	0.698	NPC311858
Remote Similarity	0.6978	NPC477177
Remote Similarity	0.6972	NPC79386
Remote Similarity	0.6972	NPC472285
Remote Similarity	0.6972	NPC477715
Remote Similarity	0.697	NPC157583

Drug Structure

NPD7727 OpenBabel08211712032D 50 52 0 0 1 0 0 0 0 0999 V2000 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0263 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0263 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -4.0000 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 -7.7942 0.5000 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 2.5981 1.5000 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 -6.9282 -0.0000 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 1.7321 2.0000 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 -0.0000 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 -5.1962 -0.0000 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 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 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 0.8660 0.5000 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 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 1 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 -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 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 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 -1.5000 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 -7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 -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 -9.5263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 -5.1962 -3.0000 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 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 14 23 2 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 18 28 1 0 0 0 0 19 38 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 23 34 1 0 0 0 0 24 29 1 0 0 0 0 24 34 2 0 0 0 0 25 17 1 6 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 26 18 1 6 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 19 1 1 0 0 0 27 39 1 0 0 0 0 28 33 2 0 0 0 0 28 40 1 0 0 0 0 29 36 1 0 0 0 0 29 41 2 0 0 0 0 30 35 2 3 0 0 0 30 42 1 0 0 0 0 31 37 2 3 0 0 0 31 43 1 0 0 0 0 31 44 1 0 0 0 0 32 44 1 0 0 0 0 33 45 1 0 0 0 0 36 46 1 0 0 0 0 37 38 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 42 49 1 0 0 0 0 43 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003176
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	606.32
ALogP	0.0487
MLogP	3.66
XLogP	7.727
HDA	12
HBD	6
Rotatable Bonds	25
TPSA	183.95
RO5 Violation	4