NPASS drugs

Drug Information

Drug ID:	NPD7865
Drug Name:
Molecular Formula:	C34H34N4O4
Canonical SMILES:	C=Cc1c2C=C3N=C(C(=C3C)CCC(=O)O)C=C3N=C(C=c4[nH]c(=Cc(c1C)[nH]2)c(C=C)c4C)C(=C3CCC(=O)O)C
Standard InCHI:	InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13?,26-13-,27-14-,28-15?,29-14?,30-15-,31-16?,32-16-
Standard InCHIKey:	ZCFFYALKHPIRKJ-MQQVFJQGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7865

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	219
0.1-0.2	1614
0.2-0.3	10160
0.3-0.4	14387
0.4-0.5	1878
0.5-0.6	1667
0.6-0.7	860
0.7-0.8	97
0.8-0.85	3
0.85-0.9	4
0.9-0.95	1
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	0.9141	NPC287795
High Similarity	0.8708	NPC195457
High Similarity	0.8614	NPC326479
High Similarity	0.8563	NPC46359
High Similarity	0.8545	NPC26491
Intermediate Similarity	0.8298	NPC187255
Intermediate Similarity	0.8138	NPC257175
Intermediate Similarity	0.8083	NPC85702
Intermediate Similarity	0.7927	NPC473493
Intermediate Similarity	0.776	NPC321708
Intermediate Similarity	0.7611	NPC219336
Intermediate Similarity	0.761	NPC268676
Intermediate Similarity	0.761	NPC27324
Intermediate Similarity	0.7556	NPC217372
Intermediate Similarity	0.7556	NPC183662
Intermediate Similarity	0.7556	NPC15573
Intermediate Similarity	0.7514	NPC78020
Intermediate Similarity	0.75	NPC267885
Intermediate Similarity	0.7473	NPC91179
Intermediate Similarity	0.7473	NPC175474
Intermediate Similarity	0.7464	NPC475619
Intermediate Similarity	0.7459	NPC62749
Intermediate Similarity	0.7459	NPC235684
Intermediate Similarity	0.7459	NPC111275
Intermediate Similarity	0.7444	NPC203468
Intermediate Similarity	0.7444	NPC149155
Intermediate Similarity	0.7444	NPC110500
Intermediate Similarity	0.7435	NPC131887
Intermediate Similarity	0.7418	NPC248041
Intermediate Similarity	0.7418	NPC283219
Intermediate Similarity	0.7418	NPC126709
Intermediate Similarity	0.7377	NPC469896
Intermediate Similarity	0.7344	NPC67288
Intermediate Similarity	0.7323	NPC478158
Intermediate Similarity	0.7323	NPC469743
Intermediate Similarity	0.7322	NPC55772
Intermediate Similarity	0.7297	NPC117027
Intermediate Similarity	0.7296	NPC473376
Intermediate Similarity	0.7292	NPC227582
Intermediate Similarity	0.7282	NPC476073
Intermediate Similarity	0.7268	NPC252338
Intermediate Similarity	0.7268	NPC145885
Intermediate Similarity	0.7268	NPC14113
Intermediate Similarity	0.7268	NPC84827
Intermediate Similarity	0.7257	NPC285469
Intermediate Similarity	0.7254	NPC171317
Intermediate Similarity	0.725	NPC82370
Intermediate Similarity	0.7228	NPC213468
Intermediate Similarity	0.7222	NPC54420
Intermediate Similarity	0.7222	NPC477065
Intermediate Similarity	0.7202	NPC141454
Intermediate Similarity	0.7196	NPC111602
Intermediate Similarity	0.7196	NPC63199
Intermediate Similarity	0.7196	NPC102338
Intermediate Similarity	0.7196	NPC213629
Intermediate Similarity	0.7196	NPC196251
Intermediate Similarity	0.7196	NPC473666
Intermediate Similarity	0.7194	NPC476874
Intermediate Similarity	0.7194	NPC193761
Intermediate Similarity	0.7167	NPC160105
Intermediate Similarity	0.7165	NPC52557
Intermediate Similarity	0.715	NPC162860
Intermediate Similarity	0.7143	NPC478157
Intermediate Similarity	0.7128	NPC293917
Intermediate Similarity	0.7104	NPC314603
Intermediate Similarity	0.7102	NPC80597
Intermediate Similarity	0.7102	NPC70922
Intermediate Similarity	0.7102	NPC75540
Intermediate Similarity	0.7102	NPC212376
Intermediate Similarity	0.7102	NPC211572
Intermediate Similarity	0.7095	NPC16667
Intermediate Similarity	0.7092	NPC249150
Intermediate Similarity	0.7092	NPC313985
Intermediate Similarity	0.7092	NPC195461
Intermediate Similarity	0.7092	NPC81654
Intermediate Similarity	0.7092	NPC49196
Intermediate Similarity	0.7092	NPC79129
Intermediate Similarity	0.709	NPC160381
Intermediate Similarity	0.709	NPC315555
Intermediate Similarity	0.7081	NPC59269
Intermediate Similarity	0.7077	NPC50503
Intermediate Similarity	0.7068	NPC329858
Intermediate Similarity	0.7068	NPC314333
Intermediate Similarity	0.7059	NPC71037
Intermediate Similarity	0.7056	NPC8104
Intermediate Similarity	0.7053	NPC17059
Intermediate Similarity	0.7045	NPC469763
Intermediate Similarity	0.7045	NPC73952
Intermediate Similarity	0.7045	NPC469765
Intermediate Similarity	0.7045	NPC469760
Intermediate Similarity	0.7045	NPC259644
Intermediate Similarity	0.7045	NPC469786
Intermediate Similarity	0.7045	NPC25008
Intermediate Similarity	0.7044	NPC75634
Intermediate Similarity	0.7041	NPC74413
Intermediate Similarity	0.7024	NPC36405
Intermediate Similarity	0.702	NPC260900
Intermediate Similarity	0.702	NPC137589
Intermediate Similarity	0.7011	NPC161861
Intermediate Similarity	0.701	NPC195239
Intermediate Similarity	0.701	NPC19692
Intermediate Similarity	0.701	NPC54744
Intermediate Similarity	0.701	NPC220151
Intermediate Similarity	0.701	NPC157828
Intermediate Similarity	0.7006	NPC207726
Remote Similarity	0.6995	NPC280548
Remote Similarity	0.699	NPC306376
Remote Similarity	0.6985	NPC165599
Remote Similarity	0.6984	NPC472294
Remote Similarity	0.6983	NPC67056
Remote Similarity	0.6981	NPC33949
Remote Similarity	0.6976	NPC474412
Remote Similarity	0.6974	NPC11445
Remote Similarity	0.6963	NPC472323
Remote Similarity	0.6961	NPC476118
Remote Similarity	0.6959	NPC472210
Remote Similarity	0.6959	NPC269886
Remote Similarity	0.6959	NPC472295
Remote Similarity	0.6959	NPC81802
Remote Similarity	0.6959	NPC247735
Remote Similarity	0.6957	NPC477714
Remote Similarity	0.6954	NPC241024
Remote Similarity	0.6947	NPC15102
Remote Similarity	0.6939	NPC262898
Remote Similarity	0.6927	NPC469762
Remote Similarity	0.6927	NPC31700
Remote Similarity	0.6911	NPC94752
Remote Similarity	0.6908	NPC477715
Remote Similarity	0.6907	NPC55493
Remote Similarity	0.6904	NPC473640
Remote Similarity	0.6898	NPC64436
Remote Similarity	0.6897	NPC223791
Remote Similarity	0.6897	NPC107077
Remote Similarity	0.6895	NPC472119
Remote Similarity	0.6891	NPC83111
Remote Similarity	0.6891	NPC472112
Remote Similarity	0.6888	NPC179701
Remote Similarity	0.6885	NPC474561
Remote Similarity	0.6885	NPC49954
Remote Similarity	0.6884	NPC475506
Remote Similarity	0.6881	NPC244741
Remote Similarity	0.6872	NPC469785
Remote Similarity	0.6869	NPC100321
Remote Similarity	0.6868	NPC311276
Remote Similarity	0.6868	NPC21174
Remote Similarity	0.6868	NPC271797
Remote Similarity	0.6865	NPC6982
Remote Similarity	0.686	NPC74969
Remote Similarity	0.6859	NPC99939
Remote Similarity	0.6859	NPC280290
Remote Similarity	0.6859	NPC308931
Remote Similarity	0.685	NPC474116
Remote Similarity	0.685	NPC155143
Remote Similarity	0.685	NPC162730
Remote Similarity	0.6848	NPC63751
Remote Similarity	0.6839	NPC242556
Remote Similarity	0.6837	NPC181502
Remote Similarity	0.6837	NPC276517
Remote Similarity	0.6837	NPC85066
Remote Similarity	0.6834	NPC214428
Remote Similarity	0.6834	NPC312870
Remote Similarity	0.6834	NPC199851
Remote Similarity	0.6834	NPC294909
Remote Similarity	0.6834	NPC128265
Remote Similarity	0.6834	NPC254240
Remote Similarity	0.6831	NPC470508
Remote Similarity	0.6827	NPC312645
Remote Similarity	0.6825	NPC15840
Remote Similarity	0.6823	NPC99428
Remote Similarity	0.6821	NPC472292
Remote Similarity	0.6821	NPC472113
Remote Similarity	0.6816	NPC476098
Remote Similarity	0.6814	NPC271862
Remote Similarity	0.6813	NPC282231
Remote Similarity	0.6813	NPC214106
Remote Similarity	0.6806	NPC228835
Remote Similarity	0.6802	NPC472293
Remote Similarity	0.6794	NPC281049
Remote Similarity	0.6794	NPC264285
Remote Similarity	0.6794	NPC473310
Remote Similarity	0.6791	NPC329688
Remote Similarity	0.6791	NPC189812
Remote Similarity	0.6791	NPC469938
Remote Similarity	0.6789	NPC233936
Remote Similarity	0.6789	NPC113626
Remote Similarity	0.6786	NPC88315
Remote Similarity	0.678	NPC234999
Remote Similarity	0.678	NPC37548
Remote Similarity	0.6778	NPC141353
Remote Similarity	0.6776	NPC476491
Remote Similarity	0.6774	NPC70155
Remote Similarity	0.6772	NPC248462
Remote Similarity	0.6772	NPC141377
Remote Similarity	0.6769	NPC243716
Remote Similarity	0.6768	NPC272483
Remote Similarity	0.6765	NPC314957
Remote Similarity	0.6763	NPC89508
Remote Similarity	0.6763	NPC229348
Remote Similarity	0.6758	NPC279918
Remote Similarity	0.6757	NPC317430

Drug Structure

NPD7865 OpenBabel08211712032D 46 50 0 0 0 0 0 0 0 0999 V2000 4.2916 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -3.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 -3.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -1.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 1.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 0.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -1.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 1.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -1.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 4.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 2.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -0.5185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -1.2282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 0.7097 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 1.5352 4.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 4.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 2.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 2.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -0.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -0.4724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 4.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 3.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 25 2 3 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 29 2 3 0 0 0 15 28 2 3 0 0 0 15 30 1 0 0 0 0 16 31 2 3 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 27 2 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 35 1 0 0 0 0 26 37 2 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 2 0 0 0 0 33 40 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 40 45 1 0 0 0 0 42 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001543
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3086464
ChEBI
CAS Number

Drug Properties

Molecular Weight	562.26
ALogP	3.0102
MLogP	4.32
XLogP	4.87
HDA	8
HBD	4
Rotatable Bonds	14
TPSA	131.96
RO5 Violation	0