NPASS drugs

Drug Information

Drug ID:	NPD7688
Drug Name:	Cep-7055
Molecular Formula:	C32H35N3O4
Canonical SMILES:	CN(CC(=O)OCCCn1c2c3Cc4c(c3c3c(c2c2c1ccc(c2)COC(C)C)CNC3=O)cccc4)C
Standard InCHI:	InChI=1S/C32H35N3O4/c1-19(2)39-18-20-10-11-26-23(14-20)29-25-16-33-32(37)30(25)28-22-9-6-5-8-21(22)15-24(28)31(29)35(26)12-7-13-38-27(36)17-34(3)4/h5-6,8-11,14,19H,7,12-13,15-18H2,1-4H3,(H,33,37)
Standard InCHIKey:	UHEBDUAFKQHUBV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7688

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	320
0.1-0.2	1485
0.2-0.3	6534
0.3-0.4	12641
0.4-0.5	6505
0.5-0.6	1892
0.6-0.7	1315
0.7-0.8	198
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	0.7955	NPC36405
Intermediate Similarity	0.7915	NPC107836
Intermediate Similarity	0.7828	NPC477979
Intermediate Similarity	0.7811	NPC471583
Intermediate Similarity	0.7811	NPC471782
Intermediate Similarity	0.7768	NPC278540
Intermediate Similarity	0.7748	NPC478157
Intermediate Similarity	0.7717	NPC470280
Intermediate Similarity	0.7675	NPC245756
Intermediate Similarity	0.766	NPC472207
Intermediate Similarity	0.7656	NPC160381
Intermediate Similarity	0.7605	NPC311451
Intermediate Similarity	0.7588	NPC41318
Intermediate Similarity	0.7588	NPC469312
Intermediate Similarity	0.7564	NPC39370
Intermediate Similarity	0.7564	NPC316411
Intermediate Similarity	0.7554	NPC473186
Intermediate Similarity	0.7545	NPC31700
Intermediate Similarity	0.7523	NPC478158
Intermediate Similarity	0.752	NPC472846
Intermediate Similarity	0.7511	NPC267853
Intermediate Similarity	0.7479	NPC244897
Intermediate Similarity	0.7465	NPC67288
Intermediate Similarity	0.7455	NPC82370
Intermediate Similarity	0.7445	NPC312645
Intermediate Similarity	0.7444	NPC284102
Intermediate Similarity	0.7442	NPC473178
Intermediate Similarity	0.7436	NPC474688
Intermediate Similarity	0.7436	NPC315062
Intermediate Similarity	0.7426	NPC15801
Intermediate Similarity	0.7422	NPC318299
Intermediate Similarity	0.7422	NPC118940
Intermediate Similarity	0.739	NPC1203
Intermediate Similarity	0.7389	NPC317752
Intermediate Similarity	0.7388	NPC131273
Intermediate Similarity	0.7388	NPC473441
Intermediate Similarity	0.7387	NPC277350
Intermediate Similarity	0.7385	NPC472842
Intermediate Similarity	0.7382	NPC183426
Intermediate Similarity	0.7373	NPC245916
Intermediate Similarity	0.7371	NPC98371
Intermediate Similarity	0.7371	NPC313884
Intermediate Similarity	0.7359	NPC144452
Intermediate Similarity	0.7354	NPC45048
Intermediate Similarity	0.735	NPC194740
Intermediate Similarity	0.7342	NPC263937
Intermediate Similarity	0.7342	NPC94428
Intermediate Similarity	0.7333	NPC475165
Intermediate Similarity	0.7328	NPC478083
Intermediate Similarity	0.7316	NPC280799
Intermediate Similarity	0.7315	NPC279589
Intermediate Similarity	0.7313	NPC89508
Intermediate Similarity	0.7308	NPC192712
Intermediate Similarity	0.7301	NPC250129
Intermediate Similarity	0.7293	NPC472285
Intermediate Similarity	0.7288	NPC474701
Intermediate Similarity	0.7277	NPC274640
Intermediate Similarity	0.7277	NPC33949
Intermediate Similarity	0.7273	NPC84347
Intermediate Similarity	0.7265	NPC132539
Intermediate Similarity	0.7265	NPC24370
Intermediate Similarity	0.7265	NPC319232
Intermediate Similarity	0.7265	NPC470018
Intermediate Similarity	0.7261	NPC475844
Intermediate Similarity	0.7257	NPC132329
Intermediate Similarity	0.7257	NPC49547
Intermediate Similarity	0.7253	NPC51388
Intermediate Similarity	0.7252	NPC193761
Intermediate Similarity	0.725	NPC473565
Intermediate Similarity	0.724	NPC214428
Intermediate Similarity	0.724	NPC475151
Intermediate Similarity	0.7237	NPC473547
Intermediate Similarity	0.7229	NPC472843
Intermediate Similarity	0.7215	NPC472116
Intermediate Similarity	0.7209	NPC473177
Intermediate Similarity	0.7207	NPC471944
Intermediate Similarity	0.7205	NPC473650
Intermediate Similarity	0.7205	NPC160527
Intermediate Similarity	0.7205	NPC97388
Intermediate Similarity	0.7203	NPC191382
Intermediate Similarity	0.7203	NPC56109
Intermediate Similarity	0.72	NPC4687
Intermediate Similarity	0.72	NPC477065
Intermediate Similarity	0.7198	NPC225279
Intermediate Similarity	0.7196	NPC473189
Intermediate Similarity	0.7195	NPC123395
Intermediate Similarity	0.7193	NPC75634
Intermediate Similarity	0.719	NPC56618
Intermediate Similarity	0.7186	NPC281049
Intermediate Similarity	0.7181	NPC123839
Intermediate Similarity	0.7179	NPC229893
Intermediate Similarity	0.7175	NPC162730
Intermediate Similarity	0.7175	NPC474116
Intermediate Similarity	0.7168	NPC39679
Intermediate Similarity	0.7162	NPC39500
Intermediate Similarity	0.716	NPC473540
Intermediate Similarity	0.716	NPC478081
Intermediate Similarity	0.7156	NPC187456
Intermediate Similarity	0.7156	NPC300156
Intermediate Similarity	0.7155	NPC323752
Intermediate Similarity	0.7155	NPC70155
Intermediate Similarity	0.715	NPC472119
Intermediate Similarity	0.7149	NPC476818
Intermediate Similarity	0.7149	NPC102008
Intermediate Similarity	0.7143	NPC305984
Intermediate Similarity	0.7143	NPC165599
Intermediate Similarity	0.7137	NPC285343
Intermediate Similarity	0.7131	NPC142385
Intermediate Similarity	0.713	NPC474412
Intermediate Similarity	0.7124	NPC314297
Intermediate Similarity	0.7124	NPC315545
Intermediate Similarity	0.7124	NPC472099
Intermediate Similarity	0.7123	NPC192306
Intermediate Similarity	0.7119	NPC477066
Intermediate Similarity	0.7118	NPC475778
Intermediate Similarity	0.7118	NPC472098
Intermediate Similarity	0.7117	NPC74413
Intermediate Similarity	0.7117	NPC103361
Intermediate Similarity	0.7115	NPC472845
Intermediate Similarity	0.7112	NPC303658
Intermediate Similarity	0.7111	NPC327592
Intermediate Similarity	0.7108	NPC329982
Intermediate Similarity	0.7105	NPC234999
Intermediate Similarity	0.7102	NPC208522
Intermediate Similarity	0.7101	NPC472844
Intermediate Similarity	0.7098	NPC137589
Intermediate Similarity	0.7098	NPC260900
Intermediate Similarity	0.7093	NPC266249
Intermediate Similarity	0.709	NPC72905
Intermediate Similarity	0.7089	NPC469896
Intermediate Similarity	0.7089	NPC74575
Intermediate Similarity	0.7089	NPC124920
Intermediate Similarity	0.7089	NPC34580
Intermediate Similarity	0.7089	NPC118559
Intermediate Similarity	0.7089	NPC304307
Intermediate Similarity	0.7087	NPC54744
Intermediate Similarity	0.7087	NPC472291
Intermediate Similarity	0.7085	NPC470279
Intermediate Similarity	0.7083	NPC329631
Intermediate Similarity	0.7082	NPC242446
Intermediate Similarity	0.7082	NPC475476
Intermediate Similarity	0.708	NPC313796
Intermediate Similarity	0.708	NPC314855
Intermediate Similarity	0.708	NPC313345
Intermediate Similarity	0.708	NPC317373
Intermediate Similarity	0.708	NPC315638
Intermediate Similarity	0.7078	NPC55493
Intermediate Similarity	0.7074	NPC87413
Intermediate Similarity	0.7073	NPC469734
Intermediate Similarity	0.7072	NPC473747
Intermediate Similarity	0.7072	NPC131887
Intermediate Similarity	0.7069	NPC471197
Intermediate Similarity	0.7069	NPC169402
Intermediate Similarity	0.7066	NPC28945
Intermediate Similarity	0.7066	NPC184680
Intermediate Similarity	0.7066	NPC104712
Intermediate Similarity	0.7064	NPC155444
Intermediate Similarity	0.7061	NPC162860
Intermediate Similarity	0.7059	NPC100547
Intermediate Similarity	0.7056	NPC118228
Intermediate Similarity	0.7048	NPC243850
Intermediate Similarity	0.7048	NPC244741
Intermediate Similarity	0.7048	NPC249583
Intermediate Similarity	0.7046	NPC79107
Intermediate Similarity	0.7046	NPC475424
Intermediate Similarity	0.7046	NPC472762
Intermediate Similarity	0.7045	NPC247735
Intermediate Similarity	0.7045	NPC81802
Intermediate Similarity	0.7045	NPC269886
Intermediate Similarity	0.7045	NPC472210
Intermediate Similarity	0.7045	NPC472295
Intermediate Similarity	0.7045	NPC17437
Intermediate Similarity	0.7043	NPC94157
Intermediate Similarity	0.704	NPC32200
Intermediate Similarity	0.704	NPC244543
Intermediate Similarity	0.7039	NPC471198
Intermediate Similarity	0.7039	NPC184408
Intermediate Similarity	0.7037	NPC470785
Intermediate Similarity	0.7032	NPC138370
Intermediate Similarity	0.7031	NPC314834
Intermediate Similarity	0.7029	NPC322135
Intermediate Similarity	0.7029	NPC223409
Intermediate Similarity	0.7029	NPC95240
Intermediate Similarity	0.7028	NPC14812
Intermediate Similarity	0.7023	NPC143533
Intermediate Similarity	0.7022	NPC476073
Intermediate Similarity	0.7022	NPC476874
Intermediate Similarity	0.7022	NPC57398
Intermediate Similarity	0.702	NPC477067
Intermediate Similarity	0.702	NPC478082
Intermediate Similarity	0.7017	NPC261251
Intermediate Similarity	0.7012	NPC323198
Intermediate Similarity	0.7012	NPC284888
Intermediate Similarity	0.7012	NPC220852
Intermediate Similarity	0.7004	NPC45190
Intermediate Similarity	0.7	NPC187501
Intermediate Similarity	0.7	NPC9894
Intermediate Similarity	0.7	NPC14288
Remote Similarity	0.6996	NPC478006
Remote Similarity	0.6992	NPC477788

Drug Structure

NPD7688 OpenBabel08211712032D 40 45 0 0 0 0 0 0 0 0999 V2000 -1.7386 -2.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -10.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 -9.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -1.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -5.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -2.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 -4.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 -4.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 -4.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -6.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 -3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 -2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 -0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -9.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -3.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 -3.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 -2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -1.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -3.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -4.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -8.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 -2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 -2.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 -0.1011 0.0000 C 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 2.7321 -9.8306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -3.9245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -7.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 0.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -7.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 -2.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 0.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 21 2 0 0 0 0 9 22 2 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 26 1 0 0 0 0 12 35 1 0 0 0 0 13 38 1 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 33 1 0 0 0 0 17 27 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 39 1 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 31 2 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 35 1 0 0 0 0 27 36 2 0 0 0 0 27 38 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 37 2 0 0 0 0 33 40 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	525.26
ALogP	-0.584
MLogP	4.21
XLogP	5.453
HDA	7
HBD	1
Rotatable Bonds	14
TPSA	72.8
RO5 Violation	1