NPASS drugs

Drug Information

Drug ID:	NPD6477
Drug Name:
Molecular Formula:	C26H24N2O4
Canonical SMILES:	OC(=O)COc1cccc2c1CCC=C2CCO/N=C(/c1cccnc1)c1ccccc1
Standard InCHI:	InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30)/b28-26+
Standard InCHIKey:	WBBLIRPKRKYMTD-BYCLXTJYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6477

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	258
0.1-0.2	1363
0.2-0.3	6188
0.3-0.4	6411
0.4-0.5	8535
0.5-0.6	6649
0.6-0.7	1309
0.7-0.8	175
0.8-0.85	2
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	0.8083	NPC195268
Intermediate Similarity	0.8083	NPC133140
Intermediate Similarity	0.791	NPC36229
Intermediate Similarity	0.791	NPC16452
Intermediate Similarity	0.791	NPC476581
Intermediate Similarity	0.7902	NPC112206
Intermediate Similarity	0.7902	NPC202605
Intermediate Similarity	0.7892	NPC290689
Intermediate Similarity	0.7839	NPC476582
Intermediate Similarity	0.7839	NPC476578
Intermediate Similarity	0.7839	NPC4071
Intermediate Similarity	0.7799	NPC473822
Intermediate Similarity	0.7761	NPC31930
Intermediate Similarity	0.7729	NPC53069
Intermediate Similarity	0.7729	NPC296482
Intermediate Similarity	0.7729	NPC251160
Intermediate Similarity	0.7729	NPC202768
Intermediate Similarity	0.7711	NPC477019
Intermediate Similarity	0.7661	NPC96584
Intermediate Similarity	0.7661	NPC255800
Intermediate Similarity	0.7659	NPC313189
Intermediate Similarity	0.7653	NPC122463
Intermediate Similarity	0.765	NPC201508
Intermediate Similarity	0.7644	NPC171409
Intermediate Similarity	0.7644	NPC96405
Intermediate Similarity	0.7624	NPC234197
Intermediate Similarity	0.7573	NPC135549
Intermediate Similarity	0.7524	NPC236668
Intermediate Similarity	0.7512	NPC473053
Intermediate Similarity	0.75	NPC289786
Intermediate Similarity	0.7488	NPC146976
Intermediate Similarity	0.7487	NPC177404
Intermediate Similarity	0.7477	NPC174049
Intermediate Similarity	0.7476	NPC264166
Intermediate Similarity	0.7476	NPC274291
Intermediate Similarity	0.7476	NPC47059
Intermediate Similarity	0.7476	NPC118832
Intermediate Similarity	0.7476	NPC329708
Intermediate Similarity	0.7476	NPC165349
Intermediate Similarity	0.7475	NPC224928
Intermediate Similarity	0.7464	NPC470020
Intermediate Similarity	0.7443	NPC469792
Intermediate Similarity	0.7436	NPC470474
Intermediate Similarity	0.7407	NPC118121
Intermediate Similarity	0.7407	NPC471178
Intermediate Similarity	0.7407	NPC210434
Intermediate Similarity	0.7406	NPC235076
Intermediate Similarity	0.7394	NPC59779
Intermediate Similarity	0.7394	NPC124542
Intermediate Similarity	0.7394	NPC471177
Intermediate Similarity	0.7383	NPC204446
Intermediate Similarity	0.7383	NPC23614
Intermediate Similarity	0.7383	NPC100079
Intermediate Similarity	0.7381	NPC188420
Intermediate Similarity	0.7376	NPC471004
Intermediate Similarity	0.7364	NPC24019
Intermediate Similarity	0.7363	NPC141915
Intermediate Similarity	0.7363	NPC280964
Intermediate Similarity	0.7363	NPC114335
Intermediate Similarity	0.7358	NPC271215
Intermediate Similarity	0.7358	NPC312872
Intermediate Similarity	0.7358	NPC149471
Intermediate Similarity	0.7356	NPC470164
Intermediate Similarity	0.7356	NPC323345
Intermediate Similarity	0.7325	NPC475533
Intermediate Similarity	0.7321	NPC193238
Intermediate Similarity	0.7317	NPC287437
Intermediate Similarity	0.7294	NPC322482
Intermediate Similarity	0.7293	NPC324619
Intermediate Similarity	0.7293	NPC475315
Intermediate Similarity	0.7288	NPC328928
Intermediate Similarity	0.7285	NPC278525
Intermediate Similarity	0.7277	NPC476287
Intermediate Similarity	0.7277	NPC266931
Intermediate Similarity	0.7269	NPC46451
Intermediate Similarity	0.7265	NPC22481
Intermediate Similarity	0.7264	NPC208284
Intermediate Similarity	0.726	NPC475774
Intermediate Similarity	0.7253	NPC53255
Intermediate Similarity	0.7253	NPC475301
Intermediate Similarity	0.7253	NPC326930
Intermediate Similarity	0.7253	NPC85879
Intermediate Similarity	0.7241	NPC307963
Intermediate Similarity	0.7241	NPC103230
Intermediate Similarity	0.7235	NPC128115
Intermediate Similarity	0.7227	NPC148860
Intermediate Similarity	0.7225	NPC210296
Intermediate Similarity	0.7225	NPC289086
Intermediate Similarity	0.7222	NPC13603
Intermediate Similarity	0.7202	NPC477912
Intermediate Similarity	0.72	NPC108342
Intermediate Similarity	0.7177	NPC469440
Intermediate Similarity	0.7175	NPC476999
Intermediate Similarity	0.7172	NPC206201
Intermediate Similarity	0.7169	NPC477911
Intermediate Similarity	0.7168	NPC476995
Intermediate Similarity	0.7168	NPC189903
Intermediate Similarity	0.7168	NPC182907
Intermediate Similarity	0.7163	NPC319128
Intermediate Similarity	0.7163	NPC228331
Intermediate Similarity	0.7162	NPC15406
Intermediate Similarity	0.7156	NPC475835
Intermediate Similarity	0.7156	NPC90875
Intermediate Similarity	0.715	NPC292517
Intermediate Similarity	0.7149	NPC99891
Intermediate Similarity	0.7143	NPC469390
Intermediate Similarity	0.7143	NPC197141
Intermediate Similarity	0.7143	NPC314270
Intermediate Similarity	0.7143	NPC26850
Intermediate Similarity	0.7143	NPC285558
Intermediate Similarity	0.7143	NPC233334
Intermediate Similarity	0.7143	NPC164374
Intermediate Similarity	0.7143	NPC137929
Intermediate Similarity	0.7137	NPC166722
Intermediate Similarity	0.7136	NPC267928
Intermediate Similarity	0.7135	NPC477975
Intermediate Similarity	0.7131	NPC473833
Intermediate Similarity	0.713	NPC180668
Intermediate Similarity	0.713	NPC30570
Intermediate Similarity	0.713	NPC477909
Intermediate Similarity	0.713	NPC477910
Intermediate Similarity	0.713	NPC471013
Intermediate Similarity	0.713	NPC477907
Intermediate Similarity	0.713	NPC42678
Intermediate Similarity	0.713	NPC148896
Intermediate Similarity	0.7123	NPC63041
Intermediate Similarity	0.7123	NPC82548
Intermediate Similarity	0.7116	NPC74562
Intermediate Similarity	0.7116	NPC316181
Intermediate Similarity	0.7116	NPC151781
Intermediate Similarity	0.7114	NPC204385
Intermediate Similarity	0.7106	NPC478045
Intermediate Similarity	0.7097	NPC477908
Intermediate Similarity	0.7097	NPC206343
Intermediate Similarity	0.7097	NPC162812
Intermediate Similarity	0.7094	NPC76748
Intermediate Similarity	0.7089	NPC304179
Intermediate Similarity	0.7089	NPC48042
Intermediate Similarity	0.7089	NPC472550
Intermediate Similarity	0.7087	NPC251090
Intermediate Similarity	0.7085	NPC476997
Intermediate Similarity	0.7083	NPC473057
Intermediate Similarity	0.7082	NPC10904
Intermediate Similarity	0.7077	NPC14651
Intermediate Similarity	0.7077	NPC121658
Intermediate Similarity	0.7074	NPC119134
Intermediate Similarity	0.7072	NPC470018
Intermediate Similarity	0.7071	NPC471978
Intermediate Similarity	0.7064	NPC62367
Intermediate Similarity	0.7064	NPC471015
Intermediate Similarity	0.7064	NPC173080
Intermediate Similarity	0.7059	NPC92111
Intermediate Similarity	0.7054	NPC471979
Intermediate Similarity	0.7054	NPC476998
Intermediate Similarity	0.7054	NPC476996
Intermediate Similarity	0.7048	NPC470017
Intermediate Similarity	0.7044	NPC296527
Intermediate Similarity	0.704	NPC74575
Intermediate Similarity	0.7039	NPC146724
Intermediate Similarity	0.7035	NPC222592
Intermediate Similarity	0.7035	NPC168486
Intermediate Similarity	0.7033	NPC176538
Intermediate Similarity	0.7032	NPC472555
Intermediate Similarity	0.7032	NPC216428
Intermediate Similarity	0.703	NPC61350
Intermediate Similarity	0.7028	NPC472111
Intermediate Similarity	0.7026	NPC107123
Intermediate Similarity	0.7026	NPC476518
Intermediate Similarity	0.702	NPC283152
Intermediate Similarity	0.7019	NPC127085
Intermediate Similarity	0.7018	NPC470022
Intermediate Similarity	0.7018	NPC6981
Intermediate Similarity	0.7014	NPC216612
Intermediate Similarity	0.701	NPC3715
Intermediate Similarity	0.7009	NPC174672
Intermediate Similarity	0.7009	NPC246381
Intermediate Similarity	0.7009	NPC476994
Remote Similarity	0.6991	NPC319880
Remote Similarity	0.6991	NPC472098
Remote Similarity	0.6991	NPC244839
Remote Similarity	0.6991	NPC320324
Remote Similarity	0.6991	NPC472553
Remote Similarity	0.6991	NPC49547
Remote Similarity	0.6986	NPC294579
Remote Similarity	0.6986	NPC144779
Remote Similarity	0.6984	NPC26872
Remote Similarity	0.6983	NPC472434
Remote Similarity	0.6983	NPC124313
Remote Similarity	0.6982	NPC65277
Remote Similarity	0.6981	NPC210256
Remote Similarity	0.6979	NPC77878
Remote Similarity	0.6979	NPC183537
Remote Similarity	0.6974	NPC327904
Remote Similarity	0.6974	NPC295228
Remote Similarity	0.6974	NPC38959
Remote Similarity	0.6972	NPC288349
Remote Similarity	0.697	NPC84164
Remote Similarity	0.697	NPC207283
Remote Similarity	0.6966	NPC270515
Remote Similarity	0.6964	NPC110151

Drug Structure

NPD6477 OpenBabel08211710072D 33 36 0 0 0 0 0 0 0 0999 V2000 -6.9282 3.0000 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 -1.7321 -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 -9.5263 -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 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 -2.5981 -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 -1.7321 1.0000 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 0.0000 1.0000 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 -9.5263 -1.5000 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 -7.7942 -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 -2.5981 -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 -7.7942 -0.5000 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 -0.8660 -0.5000 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 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 -8.6603 -2.0000 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 19 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 27 2 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 27 1 0 0 0 0 18 25 1 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 20 26 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009640
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6536812
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.17
ALogP	0.002
MLogP	3.66
XLogP	6.774
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	81.01
RO5 Violation	1