NPASS drugs

Drug Information

Drug ID:	NPD7927
Drug Name:
Molecular Formula:	C35H34N2O4
Canonical SMILES:	OC(=Nc1cccnc1C)c1ccc2c(c1)C(=O)C[C@H]1[C@@]2(Cc2ccccc2)C[C@@](C)(O)[C@](C1)(O)c1ccccc1
Standard InCHI:	InChI=1S/C35H34N2O4/c1-23-30(14-9-17-36-23)37-32(39)25-15-16-29-28(18-25)31(38)19-27-21-35(41,26-12-7-4-8-13-26)33(2,40)22-34(27,29)20-24-10-5-3-6-11-24/h3-18,27,40-41H,19-22H2,1-2H3,(H,37,39)/t27-,33-,34-,35-/m1/s1
Standard InCHIKey:	GZOXYYZSDATUNP-WHQVQTAISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7927

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	317
0.1-0.2	1381
0.2-0.3	4356
0.3-0.4	9887
0.4-0.5	10638
0.5-0.6	2950
0.6-0.7	1168
0.7-0.8	193
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	0.7854	NPC475303
Intermediate Similarity	0.7854	NPC316841
Intermediate Similarity	0.7854	NPC475596
Intermediate Similarity	0.7818	NPC30456
Intermediate Similarity	0.7778	NPC127026
Intermediate Similarity	0.7778	NPC127720
Intermediate Similarity	0.7748	NPC475406
Intermediate Similarity	0.7748	NPC327769
Intermediate Similarity	0.7743	NPC475648
Intermediate Similarity	0.7742	NPC471980
Intermediate Similarity	0.7717	NPC87152
Intermediate Similarity	0.7717	NPC228377
Intermediate Similarity	0.7717	NPC477787
Intermediate Similarity	0.7717	NPC476110
Intermediate Similarity	0.7717	NPC475631
Intermediate Similarity	0.7717	NPC475600
Intermediate Similarity	0.7717	NPC328186
Intermediate Similarity	0.7717	NPC122968
Intermediate Similarity	0.7713	NPC327904
Intermediate Similarity	0.7713	NPC38959
Intermediate Similarity	0.7704	NPC471997
Intermediate Similarity	0.7682	NPC475644
Intermediate Similarity	0.7682	NPC471977
Intermediate Similarity	0.7682	NPC471190
Intermediate Similarity	0.7682	NPC470486
Intermediate Similarity	0.7664	NPC477909
Intermediate Similarity	0.7664	NPC477907
Intermediate Similarity	0.7664	NPC42678
Intermediate Similarity	0.7639	NPC301368
Intermediate Similarity	0.7639	NPC84815
Intermediate Similarity	0.7639	NPC216428
Intermediate Similarity	0.7636	NPC211920
Intermediate Similarity	0.7626	NPC328154
Intermediate Similarity	0.7613	NPC473689
Intermediate Similarity	0.7613	NPC292416
Intermediate Similarity	0.7611	NPC253482
Intermediate Similarity	0.7593	NPC6576
Intermediate Similarity	0.7593	NPC473115
Intermediate Similarity	0.7593	NPC212768
Intermediate Similarity	0.7593	NPC473089
Intermediate Similarity	0.7593	NPC62367
Intermediate Similarity	0.7593	NPC158020
Intermediate Similarity	0.7593	NPC75600
Intermediate Similarity	0.7591	NPC473506
Intermediate Similarity	0.758	NPC57797
Intermediate Similarity	0.758	NPC76565
Intermediate Similarity	0.758	NPC250807
Intermediate Similarity	0.7578	NPC244839
Intermediate Similarity	0.7578	NPC319880
Intermediate Similarity	0.7578	NPC320324
Intermediate Similarity	0.7573	NPC474916
Intermediate Similarity	0.7557	NPC124029
Intermediate Similarity	0.7546	NPC6981
Intermediate Similarity	0.7545	NPC237702
Intermediate Similarity	0.7545	NPC475137
Intermediate Similarity	0.7545	NPC473850
Intermediate Similarity	0.7545	NPC475498
Intermediate Similarity	0.7534	NPC477788
Intermediate Similarity	0.7534	NPC96801
Intermediate Similarity	0.7534	NPC150698
Intermediate Similarity	0.7512	NPC294579
Intermediate Similarity	0.7512	NPC144779
Intermediate Similarity	0.7511	NPC35208
Intermediate Similarity	0.7489	NPC477912
Intermediate Similarity	0.7477	NPC146824
Intermediate Similarity	0.7466	NPC477902
Intermediate Similarity	0.7465	NPC477908
Intermediate Similarity	0.7465	NPC471016
Intermediate Similarity	0.7465	NPC206343
Intermediate Similarity	0.7455	NPC477906
Intermediate Similarity	0.7454	NPC4421
Intermediate Similarity	0.7444	NPC475362
Intermediate Similarity	0.7434	NPC475426
Intermediate Similarity	0.7434	NPC170751
Intermediate Similarity	0.743	NPC124086
Intermediate Similarity	0.743	NPC470020
Intermediate Similarity	0.7419	NPC470306
Intermediate Similarity	0.7416	NPC470279
Intermediate Similarity	0.7411	NPC139763
Intermediate Similarity	0.7409	NPC477903
Intermediate Similarity	0.7399	NPC475601
Intermediate Similarity	0.7397	NPC472555
Intermediate Similarity	0.7387	NPC141428
Intermediate Similarity	0.7385	NPC475408
Intermediate Similarity	0.7385	NPC27041
Intermediate Similarity	0.7385	NPC471014
Intermediate Similarity	0.7383	NPC472550
Intermediate Similarity	0.7383	NPC48042
Intermediate Similarity	0.7383	NPC304179
Intermediate Similarity	0.7379	NPC103230
Intermediate Similarity	0.7376	NPC210434
Intermediate Similarity	0.7361	NPC472553
Intermediate Similarity	0.7354	NPC148860
Intermediate Similarity	0.7339	NPC204491
Intermediate Similarity	0.7339	NPC30570
Intermediate Similarity	0.7336	NPC63041
Intermediate Similarity	0.7333	NPC24019
Intermediate Similarity	0.7327	NPC236668
Intermediate Similarity	0.7309	NPC26881
Intermediate Similarity	0.7309	NPC477900
Intermediate Similarity	0.7309	NPC477899
Intermediate Similarity	0.7297	NPC477911
Intermediate Similarity	0.7294	NPC319128
Intermediate Similarity	0.7294	NPC239763
Intermediate Similarity	0.7294	NPC190401
Intermediate Similarity	0.7294	NPC146976
Intermediate Similarity	0.7294	NPC228331
Intermediate Similarity	0.7284	NPC15406
Intermediate Similarity	0.7277	NPC289086
Intermediate Similarity	0.7273	NPC477976
Intermediate Similarity	0.7269	NPC469748
Intermediate Similarity	0.7264	NPC328318
Intermediate Similarity	0.7264	NPC57398
Intermediate Similarity	0.7264	NPC328596
Intermediate Similarity	0.7257	NPC91125
Intermediate Similarity	0.7256	NPC127677
Intermediate Similarity	0.7253	NPC208522
Intermediate Similarity	0.7253	NPC476090
Intermediate Similarity	0.7245	NPC41717
Intermediate Similarity	0.7244	NPC285411
Intermediate Similarity	0.7244	NPC14116
Intermediate Similarity	0.7227	NPC268393
Intermediate Similarity	0.7227	NPC298840
Intermediate Similarity	0.7227	NPC13599
Intermediate Similarity	0.7227	NPC3214
Intermediate Similarity	0.7227	NPC303384
Intermediate Similarity	0.7227	NPC191088
Intermediate Similarity	0.722	NPC235364
Intermediate Similarity	0.7212	NPC134384
Intermediate Similarity	0.7212	NPC311196
Intermediate Similarity	0.7209	NPC475835
Intermediate Similarity	0.7209	NPC46225
Intermediate Similarity	0.7207	NPC477901
Intermediate Similarity	0.7202	NPC292517
Intermediate Similarity	0.7198	NPC210296
Intermediate Similarity	0.7196	NPC477043
Intermediate Similarity	0.7193	NPC233334
Intermediate Similarity	0.7182	NPC203614
Intermediate Similarity	0.7182	NPC477910
Intermediate Similarity	0.7177	NPC146724
Intermediate Similarity	0.7169	NPC317752
Intermediate Similarity	0.7163	NPC317373
Intermediate Similarity	0.7162	NPC22481
Intermediate Similarity	0.716	NPC132385
Intermediate Similarity	0.7157	NPC207851
Intermediate Similarity	0.7157	NPC203635
Intermediate Similarity	0.7156	NPC477041
Intermediate Similarity	0.7156	NPC477044
Intermediate Similarity	0.7149	NPC246658
Intermediate Similarity	0.7149	NPC162812
Intermediate Similarity	0.7136	NPC264674
Intermediate Similarity	0.7136	NPC237740
Intermediate Similarity	0.713	NPC90875
Intermediate Similarity	0.7123	NPC318299
Intermediate Similarity	0.7123	NPC151976
Intermediate Similarity	0.7116	NPC327592
Intermediate Similarity	0.7108	NPC243058
Intermediate Similarity	0.7105	NPC278525
Intermediate Similarity	0.71	NPC108342
Intermediate Similarity	0.7097	NPC258062
Intermediate Similarity	0.7093	NPC57690
Intermediate Similarity	0.7093	NPC476491
Intermediate Similarity	0.708	NPC476818
Intermediate Similarity	0.7073	NPC46895
Intermediate Similarity	0.7071	NPC98187
Intermediate Similarity	0.707	NPC98715
Intermediate Similarity	0.7069	NPC182907
Intermediate Similarity	0.7069	NPC189903
Intermediate Similarity	0.7062	NPC11445
Intermediate Similarity	0.7051	NPC225821
Intermediate Similarity	0.7049	NPC328928
Intermediate Similarity	0.7048	NPC470018
Intermediate Similarity	0.7043	NPC471004
Intermediate Similarity	0.7043	NPC207686
Intermediate Similarity	0.7042	NPC477045
Intermediate Similarity	0.7035	NPC229893
Intermediate Similarity	0.7035	NPC70949
Intermediate Similarity	0.7029	NPC183537
Intermediate Similarity	0.7029	NPC77878
Intermediate Similarity	0.7028	NPC90229
Intermediate Similarity	0.7022	NPC121069
Intermediate Similarity	0.7018	NPC470280
Intermediate Similarity	0.7018	NPC74575
Intermediate Similarity	0.7017	NPC270515
Intermediate Similarity	0.7014	NPC195239
Intermediate Similarity	0.7014	NPC157828
Intermediate Similarity	0.7013	NPC238278
Intermediate Similarity	0.7012	NPC53255
Intermediate Similarity	0.7012	NPC85879
Intermediate Similarity	0.7012	NPC326930
Intermediate Similarity	0.7012	NPC475301
Intermediate Similarity	0.7005	NPC90415
Intermediate Similarity	0.7	NPC47190
Remote Similarity	0.6995	NPC237188
Remote Similarity	0.6995	NPC157583
Remote Similarity	0.6995	NPC102008
Remote Similarity	0.6991	NPC216612
Remote Similarity	0.6987	NPC246381
Remote Similarity	0.6986	NPC271862
Remote Similarity	0.6986	NPC472752

Drug Structure

NPD7927 OpenBabel08211712032D 44 49 0 0 1 0 0 0 0 0999 V2000 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 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 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 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 -0.0000 -2.0000 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 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -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 -1.7321 -2.0000 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 -0.8660 -1.5000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 33 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 29 1 0 0 0 0 17 36 2 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 21 35 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 30 2 0 0 0 0 23 36 1 0 0 0 0 25 32 1 0 0 0 0 26 35 1 0 0 0 0 27 34 1 6 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 34 1 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 32 37 2 3 0 0 0 32 39 1 0 0 0 0 33 35 1 6 0 0 0 33 40 1 0 0 0 0 34 20 1 6 0 0 0 35 41 1 6 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000409
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44610694
ChEBI
CAS Number

Drug Properties

Molecular Weight	546.25
ALogP	-0.7581
MLogP	4.65
XLogP	10.321
HDA	6
HBD	3
Rotatable Bonds	10
TPSA	103.01
RO5 Violation	1