NPASS drugs

Drug Information

Drug ID:	NPD6976
Drug Name:
Molecular Formula:	C28H26N4O3
Canonical SMILES:	CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CN=C1O
Standard InCHI:	InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
Standard InCHIKey:	HKSZLNNOFSGOKW-FYTWVXJKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6976

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	386
0.1-0.2	1804
0.2-0.3	10178
0.3-0.4	12871
0.4-0.5	2620
0.5-0.6	1825
0.6-0.7	1088
0.7-0.8	109
0.8-0.85	5
0.85-0.9	2
0.9-0.95	0
0.95-1	2

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	1.0	NPC313884
High Similarity	1.0	NPC98371
High Similarity	0.8539	NPC263937
High Similarity	0.8539	NPC94428
Intermediate Similarity	0.8407	NPC107836
Intermediate Similarity	0.8366	NPC195314
Intermediate Similarity	0.8223	NPC45048
Intermediate Similarity	0.8182	NPC279589
Intermediate Similarity	0.8	NPC294620
Intermediate Similarity	0.7793	NPC471506
Intermediate Similarity	0.7759	NPC1203
Intermediate Similarity	0.7749	NPC472207
Intermediate Similarity	0.7738	NPC472842
Intermediate Similarity	0.7636	NPC31700
Intermediate Similarity	0.7621	NPC476492
Intermediate Similarity	0.7606	NPC32200
Intermediate Similarity	0.7564	NPC81175
Intermediate Similarity	0.7531	NPC472846
Intermediate Similarity	0.7511	NPC132642
Intermediate Similarity	0.75	NPC475422
Intermediate Similarity	0.7476	NPC314394
Intermediate Similarity	0.744	NPC19679
Intermediate Similarity	0.7424	NPC227908
Intermediate Similarity	0.7411	NPC251936
Intermediate Similarity	0.7409	NPC314957
Intermediate Similarity	0.7409	NPC87755
Intermediate Similarity	0.7393	NPC95783
Intermediate Similarity	0.7371	NPC473178
Intermediate Similarity	0.7368	NPC473189
Intermediate Similarity	0.7356	NPC472110
Intermediate Similarity	0.7356	NPC472109
Intermediate Similarity	0.7342	NPC126066
Intermediate Similarity	0.7333	NPC472027
Intermediate Similarity	0.7321	NPC472294
Intermediate Similarity	0.7321	NPC478074
Intermediate Similarity	0.7317	NPC189812
Intermediate Similarity	0.7317	NPC329688
Intermediate Similarity	0.7306	NPC472843
Intermediate Similarity	0.7303	NPC471564
Intermediate Similarity	0.7293	NPC162748
Intermediate Similarity	0.7286	NPC15102
Intermediate Similarity	0.7285	NPC166492
Intermediate Similarity	0.7285	NPC473362
Intermediate Similarity	0.7284	NPC253580
Intermediate Similarity	0.7282	NPC56618
Intermediate Similarity	0.7277	NPC94157
Intermediate Similarity	0.7265	NPC5145
Intermediate Similarity	0.7265	NPC132329
Intermediate Similarity	0.7261	NPC471891
Intermediate Similarity	0.726	NPC193761
Intermediate Similarity	0.7244	NPC473757
Intermediate Similarity	0.7241	NPC473185
Intermediate Similarity	0.7241	NPC470126
Intermediate Similarity	0.7227	NPC477135
Intermediate Similarity	0.7227	NPC477861
Intermediate Similarity	0.722	NPC476116
Intermediate Similarity	0.7213	NPC476493
Intermediate Similarity	0.7212	NPC133261
Intermediate Similarity	0.721	NPC33949
Intermediate Similarity	0.7205	NPC86078
Intermediate Similarity	0.7195	NPC475070
Intermediate Similarity	0.7183	NPC46413
Intermediate Similarity	0.7179	NPC472844
Intermediate Similarity	0.7168	NPC471080
Intermediate Similarity	0.7168	NPC469592
Intermediate Similarity	0.7167	NPC6215
Intermediate Similarity	0.7156	NPC265576
Intermediate Similarity	0.7149	NPC476041
Intermediate Similarity	0.7149	NPC304926
Intermediate Similarity	0.7143	NPC469589
Intermediate Similarity	0.7143	NPC205403
Intermediate Similarity	0.7143	NPC473183
Intermediate Similarity	0.7137	NPC314954
Intermediate Similarity	0.7137	NPC250835
Intermediate Similarity	0.7131	NPC473184
Intermediate Similarity	0.713	NPC477065
Intermediate Similarity	0.7124	NPC473180
Intermediate Similarity	0.7123	NPC62510
Intermediate Similarity	0.7121	NPC472845
Intermediate Similarity	0.7115	NPC24594
Intermediate Similarity	0.7115	NPC472122
Intermediate Similarity	0.7109	NPC472108
Intermediate Similarity	0.7109	NPC139291
Intermediate Similarity	0.7109	NPC472444
Intermediate Similarity	0.7109	NPC48938
Intermediate Similarity	0.7105	NPC183407
Intermediate Similarity	0.7101	NPC34508
Intermediate Similarity	0.7093	NPC475602
Intermediate Similarity	0.7081	NPC326575
Intermediate Similarity	0.7081	NPC211997
Intermediate Similarity	0.7069	NPC41318
Intermediate Similarity	0.7069	NPC469312
Intermediate Similarity	0.7061	NPC478157
Intermediate Similarity	0.7056	NPC473177
Intermediate Similarity	0.7053	NPC158129
Intermediate Similarity	0.7048	NPC141377
Intermediate Similarity	0.7048	NPC472443
Intermediate Similarity	0.7048	NPC270009
Intermediate Similarity	0.7043	NPC469594
Intermediate Similarity	0.7043	NPC473310
Intermediate Similarity	0.7042	NPC476319
Intermediate Similarity	0.704	NPC470500
Intermediate Similarity	0.7037	NPC160898
Intermediate Similarity	0.7035	NPC199667
Intermediate Similarity	0.7033	NPC134586
Intermediate Similarity	0.7032	NPC232130
Intermediate Similarity	0.7021	NPC475258
Intermediate Similarity	0.7017	NPC473182
Intermediate Similarity	0.7014	NPC187827
Intermediate Similarity	0.7014	NPC249040
Intermediate Similarity	0.7014	NPC472105
Intermediate Similarity	0.7009	NPC475841
Intermediate Similarity	0.7009	NPC475288
Intermediate Similarity	0.7009	NPC474145
Intermediate Similarity	0.7005	NPC280548
Intermediate Similarity	0.7004	NPC476451
Intermediate Similarity	0.7004	NPC208284
Intermediate Similarity	0.7	NPC59269
Remote Similarity	0.6995	NPC284678
Remote Similarity	0.6992	NPC252251
Remote Similarity	0.6991	NPC473181
Remote Similarity	0.6979	NPC909
Remote Similarity	0.6979	NPC475338
Remote Similarity	0.6976	NPC476118
Remote Similarity	0.6975	NPC469554
Remote Similarity	0.6974	NPC475778
Remote Similarity	0.6964	NPC470505
Remote Similarity	0.6963	NPC163421
Remote Similarity	0.6963	NPC188387
Remote Similarity	0.6957	NPC317430
Remote Similarity	0.6955	NPC229332
Remote Similarity	0.6955	NPC478081
Remote Similarity	0.6949	NPC183426
Remote Similarity	0.6947	NPC475910
Remote Similarity	0.6944	NPC128751
Remote Similarity	0.6944	NPC246700
Remote Similarity	0.694	NPC473179
Remote Similarity	0.6938	NPC313791
Remote Similarity	0.6938	NPC472123
Remote Similarity	0.6933	NPC477531
Remote Similarity	0.6933	NPC475253
Remote Similarity	0.6926	NPC312645
Remote Similarity	0.6923	NPC212213
Remote Similarity	0.6923	NPC155444
Remote Similarity	0.692	NPC56109
Remote Similarity	0.692	NPC191382
Remote Similarity	0.692	NPC223427
Remote Similarity	0.6917	NPC325976
Remote Similarity	0.6914	NPC477066
Remote Similarity	0.6912	NPC106833
Remote Similarity	0.6912	NPC469497
Remote Similarity	0.691	NPC477533
Remote Similarity	0.6907	NPC202503
Remote Similarity	0.6901	NPC41679
Remote Similarity	0.6901	NPC192270
Remote Similarity	0.69	NPC288445
Remote Similarity	0.6891	NPC326363
Remote Similarity	0.6891	NPC209174
Remote Similarity	0.6888	NPC295228
Remote Similarity	0.6887	NPC215795
Remote Similarity	0.6887	NPC176199
Remote Similarity	0.6883	NPC469928
Remote Similarity	0.6883	NPC477110
Remote Similarity	0.688	NPC477532
Remote Similarity	0.688	NPC478080
Remote Similarity	0.6878	NPC153042
Remote Similarity	0.6875	NPC474116
Remote Similarity	0.6875	NPC476073
Remote Similarity	0.6875	NPC162730
Remote Similarity	0.6867	NPC193267
Remote Similarity	0.6867	NPC213530
Remote Similarity	0.6861	NPC329747
Remote Similarity	0.6861	NPC23420
Remote Similarity	0.6861	NPC106771
Remote Similarity	0.6861	NPC303820
Remote Similarity	0.6861	NPC205254
Remote Similarity	0.686	NPC28945
Remote Similarity	0.6858	NPC472111
Remote Similarity	0.6851	NPC280272
Remote Similarity	0.6849	NPC324149
Remote Similarity	0.6845	NPC16667
Remote Similarity	0.6844	NPC217554
Remote Similarity	0.6842	NPC478158
Remote Similarity	0.684	NPC68354
Remote Similarity	0.6831	NPC473565
Remote Similarity	0.6831	NPC11408
Remote Similarity	0.683	NPC475935
Remote Similarity	0.683	NPC94211
Remote Similarity	0.683	NPC52909
Remote Similarity	0.6829	NPC284141
Remote Similarity	0.6825	NPC472586
Remote Similarity	0.6824	NPC477714
Remote Similarity	0.6818	NPC474177
Remote Similarity	0.6816	NPC473540
Remote Similarity	0.6816	NPC18487
Remote Similarity	0.6816	NPC478082
Remote Similarity	0.6816	NPC477067
Remote Similarity	0.6812	NPC234999
Remote Similarity	0.681	NPC330009
Remote Similarity	0.6805	NPC323752

Drug Structure

NPD6976 OpenBabel08211711352D 37 44 0 0 1 0 0 0 0 0999 V2000 0.7934 -1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 1.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 3.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 2.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 0.9834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3216 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 0.4883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0121 1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 2.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 3.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 0.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3789 4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7935 1.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 4.1457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 1.1790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 0.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 4.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 0.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 2.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 5.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 29 1 0 0 0 0 3 34 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 17 29 1 1 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 12 1 6 0 0 0 20 31 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 28 1 1 0 0 0 26 34 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 1 1 6 0 0 0 28 32 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001380
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44259
ChEBI
CAS Number

Drug Properties

Molecular Weight	466.20
ALogP	-0.9771
MLogP	3.77
XLogP	4.351
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	72.94
RO5 Violation	0