NPASS drugs

Drug Information

Drug ID:	NPD7429
Drug Name:
Molecular Formula:	C30H32Cl3N3O4
Canonical SMILES:	CCN(CCOC(=O)C(N=C(c1c(C)cccc1Cl)O)Cc1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl)CC
Standard InCHI:	InChI=1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37)
Standard InCHIKey:	VZVNFRFMDNFPOM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7429

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	185
0.1-0.2	1048
0.2-0.3	5185
0.3-0.4	9964
0.4-0.5	11303
0.5-0.6	2918
0.6-0.7	285
0.7-0.8	2
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	0.7297	NPC189116
Intermediate Similarity	0.7184	NPC287358
Remote Similarity	0.6923	NPC254798
Remote Similarity	0.6778	NPC43477
Remote Similarity	0.6777	NPC477999
Remote Similarity	0.676	NPC319645
Remote Similarity	0.6722	NPC242933
Remote Similarity	0.6701	NPC14849
Remote Similarity	0.67	NPC471742
Remote Similarity	0.6685	NPC478039
Remote Similarity	0.6684	NPC182131
Remote Similarity	0.6681	NPC323198
Remote Similarity	0.6667	NPC131450
Remote Similarity	0.6667	NPC182057
Remote Similarity	0.6667	NPC147298
Remote Similarity	0.6648	NPC472241
Remote Similarity	0.6647	NPC4974
Remote Similarity	0.6631	NPC314223
Remote Similarity	0.663	NPC472242
Remote Similarity	0.663	NPC472243
Remote Similarity	0.6599	NPC248862
Remote Similarity	0.6599	NPC328611
Remote Similarity	0.6576	NPC314186
Remote Similarity	0.6567	NPC470317
Remote Similarity	0.6554	NPC314098
Remote Similarity	0.655	NPC475685
Remote Similarity	0.6546	NPC471130
Remote Similarity	0.6537	NPC313293
Remote Similarity	0.6536	NPC253476
Remote Similarity	0.6528	NPC191863
Remote Similarity	0.6528	NPC289776
Remote Similarity	0.6528	NPC133470
Remote Similarity	0.6524	NPC237649
Remote Similarity	0.6524	NPC300596
Remote Similarity	0.652	NPC315062
Remote Similarity	0.652	NPC473815
Remote Similarity	0.6515	NPC158277
Remote Similarity	0.6507	NPC316411
Remote Similarity	0.6491	NPC244897
Remote Similarity	0.6482	NPC471743
Remote Similarity	0.6477	NPC27904
Remote Similarity	0.6477	NPC210950
Remote Similarity	0.6477	NPC199738
Remote Similarity	0.6465	NPC471155
Remote Similarity	0.6462	NPC471944
Remote Similarity	0.646	NPC192712
Remote Similarity	0.6447	NPC267853
Remote Similarity	0.6443	NPC88970
Remote Similarity	0.6435	NPC270241
Remote Similarity	0.6425	NPC471197
Remote Similarity	0.6419	NPC225400
Remote Similarity	0.6418	NPC474041
Remote Similarity	0.6406	NPC36836
Remote Similarity	0.6406	NPC63370
Remote Similarity	0.64	NPC475607
Remote Similarity	0.6396	NPC471198
Remote Similarity	0.6389	NPC472538
Remote Similarity	0.6389	NPC470786
Remote Similarity	0.6368	NPC474081
Remote Similarity	0.6364	NPC471741
Remote Similarity	0.6359	NPC476231
Remote Similarity	0.6359	NPC285192
Remote Similarity	0.6359	NPC199737
Remote Similarity	0.6359	NPC232872
Remote Similarity	0.635	NPC475594
Remote Similarity	0.6345	NPC472115
Remote Similarity	0.6345	NPC472114
Remote Similarity	0.634	NPC36495
Remote Similarity	0.6339	NPC77992
Remote Similarity	0.6335	NPC478157
Remote Similarity	0.633	NPC259678
Remote Similarity	0.6328	NPC322433
Remote Similarity	0.6327	NPC1203
Remote Similarity	0.6319	NPC173295
Remote Similarity	0.6313	NPC472245
Remote Similarity	0.6313	NPC470971
Remote Similarity	0.63	NPC177261
Remote Similarity	0.629	NPC471663
Remote Similarity	0.629	NPC329480
Remote Similarity	0.6283	NPC478141
Remote Similarity	0.6276	NPC253667
Remote Similarity	0.6276	NPC35510
Remote Similarity	0.6271	NPC205946
Remote Similarity	0.6261	NPC477979
Remote Similarity	0.6261	NPC472844
Remote Similarity	0.6257	NPC150863
Remote Similarity	0.6256	NPC475761
Remote Similarity	0.6256	NPC269750
Remote Similarity	0.6256	NPC475094
Remote Similarity	0.6256	NPC194671
Remote Similarity	0.625	NPC316405
Remote Similarity	0.625	NPC316906
Remote Similarity	0.625	NPC248601
Remote Similarity	0.6244	NPC471785
Remote Similarity	0.624	NPC472842
Remote Similarity	0.6239	NPC104712
Remote Similarity	0.6226	NPC472540
Remote Similarity	0.6226	NPC470787
Remote Similarity	0.6226	NPC472539
Remote Similarity	0.622	NPC471196
Remote Similarity	0.622	NPC471195
Remote Similarity	0.6216	NPC315224
Remote Similarity	0.6215	NPC323858
Remote Similarity	0.6209	NPC328763
Remote Similarity	0.6205	NPC15384
Remote Similarity	0.6205	NPC104345
Remote Similarity	0.6205	NPC244425
Remote Similarity	0.6201	NPC319232
Remote Similarity	0.6201	NPC24370
Remote Similarity	0.6199	NPC204303
Remote Similarity	0.6197	NPC472542
Remote Similarity	0.6197	NPC472541
Remote Similarity	0.6196	NPC325599
Remote Similarity	0.6188	NPC470548
Remote Similarity	0.6188	NPC279871
Remote Similarity	0.6184	NPC322621
Remote Similarity	0.6182	NPC478158
Remote Similarity	0.6181	NPC278887
Remote Similarity	0.618	NPC470343
Remote Similarity	0.618	NPC472244
Remote Similarity	0.6176	NPC474815
Remote Similarity	0.6175	NPC474473
Remote Similarity	0.6175	NPC295548
Remote Similarity	0.6174	NPC186351
Remote Similarity	0.6174	NPC304307
Remote Similarity	0.6174	NPC124920
Remote Similarity	0.6174	NPC34580
Remote Similarity	0.6174	NPC118559
Remote Similarity	0.6173	NPC193410
Remote Similarity	0.6172	NPC477998
Remote Similarity	0.6169	NPC355
Remote Similarity	0.6169	NPC474814
Remote Similarity	0.6169	NPC112336
Remote Similarity	0.6163	NPC476514
Remote Similarity	0.6162	NPC223207
Remote Similarity	0.616	NPC44357
Remote Similarity	0.616	NPC24661
Remote Similarity	0.6157	NPC472330
Remote Similarity	0.6157	NPC472329
Remote Similarity	0.6154	NPC90415
Remote Similarity	0.6154	NPC246913
Remote Similarity	0.6147	NPC100547
Remote Similarity	0.6143	NPC317752
Remote Similarity	0.6142	NPC322644
Remote Similarity	0.6142	NPC248117
Remote Similarity	0.6142	NPC73644
Remote Similarity	0.6135	NPC294951
Remote Similarity	0.6134	NPC265592
Remote Similarity	0.6134	NPC275134
Remote Similarity	0.6134	NPC471132
Remote Similarity	0.6133	NPC312645
Remote Similarity	0.6133	NPC280807
Remote Similarity	0.6133	NPC314431
Remote Similarity	0.6131	NPC304074
Remote Similarity	0.6131	NPC471771
Remote Similarity	0.6131	NPC290755
Remote Similarity	0.6122	NPC153694
Remote Similarity	0.6122	NPC211525
Remote Similarity	0.6122	NPC123241
Remote Similarity	0.6122	NPC61013
Remote Similarity	0.6121	NPC223409
Remote Similarity	0.6121	NPC95240
Remote Similarity	0.6121	NPC322135
Remote Similarity	0.6111	NPC284888
Remote Similarity	0.6111	NPC323752
Remote Similarity	0.6109	NPC256007
Remote Similarity	0.6109	NPC473702
Remote Similarity	0.6106	NPC316141
Remote Similarity	0.6104	NPC261251
Remote Similarity	0.61	NPC41717
Remote Similarity	0.6099	NPC318299
Remote Similarity	0.6098	NPC218594
Remote Similarity	0.6098	NPC472843
Remote Similarity	0.6098	NPC321211
Remote Similarity	0.6098	NPC99043
Remote Similarity	0.6094	NPC14288
Remote Similarity	0.6094	NPC7817
Remote Similarity	0.6094	NPC475168
Remote Similarity	0.6093	NPC102008
Remote Similarity	0.6093	NPC323662
Remote Similarity	0.6092	NPC112839
Remote Similarity	0.6092	NPC137437
Remote Similarity	0.6091	NPC313587
Remote Similarity	0.6091	NPC316110
Remote Similarity	0.6091	NPC471122
Remote Similarity	0.6091	NPC315893
Remote Similarity	0.6089	NPC89831
Remote Similarity	0.6087	NPC313352
Remote Similarity	0.6087	NPC243058
Remote Similarity	0.6085	NPC308197
Remote Similarity	0.608	NPC150323
Remote Similarity	0.608	NPC313757
Remote Similarity	0.608	NPC138293
Remote Similarity	0.608	NPC113056
Remote Similarity	0.6078	NPC129624
Remote Similarity	0.6077	NPC111428
Remote Similarity	0.6077	NPC160381
Remote Similarity	0.6075	NPC473371
Remote Similarity	0.6073	NPC473422
Remote Similarity	0.6071	NPC84317

Drug Structure

NPD7429 OpenBabel08211712022D 42 44 0 0 1 0 0 0 0 0999 V2000 -6.0622 6.5000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 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 -6.9282 -3.0000 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 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 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 1.7321 -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 -3.4641 2.0000 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 -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 -5.1962 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 -4.3301 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 -7.7942 -1.5000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 3 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 0.0000 0.0000 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 -0.8660 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 -8.6603 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 -7.7942 0.5000 0.0000 O 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 -7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 19 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 19 1 0 0 0 0 9 22 2 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 21 34 1 0 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 23 27 2 0 0 0 0 23 32 1 0 0 0 0 24 27 1 0 0 0 0 24 33 1 0 0 0 0 25 30 1 0 0 0 0 25 35 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 35 2 3 0 0 0 28 37 1 0 0 0 0 29 34 1 0 0 0 0 29 38 2 0 0 0 0 30 39 2 0 0 0 0 30 40 1 0 0 0 0 34 41 1 0 0 0 0 37 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000209
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44152734
ChEBI
CAS Number

Drug Properties

Molecular Weight	603.15
ALogP	2.7145
MLogP	3.66
XLogP	7.322
HDA	7
HBD	2
Rotatable Bonds	21
TPSA	91.23
RO5 Violation	2