NPASS drugs

Drug Information

Drug ID:	NPD6965
Drug Name:
Molecular Formula:	C28H24N4O2
Canonical SMILES:	O=C1[C@H](N=C(c2c(N1C)cccc2)c1ccccc1)N=C(c1cc2c3n1CCCc3ccc2)O
Standard InCHI:	InChI=1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/t26-/m1/s1
Standard InCHIKey:	CZPILLBHPRAPCB-AREMUKBSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6965

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	314
0.1-0.2	1870
0.2-0.3	10382
0.3-0.4	12265
0.4-0.5	2627
0.5-0.6	1857
0.6-0.7	1347
0.7-0.8	227
0.8-0.85	1
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	0.8136	NPC158129
Intermediate Similarity	0.7901	NPC134586
Intermediate Similarity	0.7857	NPC211997
Intermediate Similarity	0.7754	NPC478077
Intermediate Similarity	0.772	NPC212213
Intermediate Similarity	0.7663	NPC326575
Intermediate Similarity	0.7622	NPC133261
Intermediate Similarity	0.7592	NPC117244
Intermediate Similarity	0.7592	NPC473763
Intermediate Similarity	0.7571	NPC141353
Intermediate Similarity	0.7566	NPC94752
Intermediate Similarity	0.7563	NPC57398
Intermediate Similarity	0.7554	NPC469938
Intermediate Similarity	0.7542	NPC81229
Intermediate Similarity	0.7542	NPC255229
Intermediate Similarity	0.7538	NPC239954
Intermediate Similarity	0.7527	NPC248462
Intermediate Similarity	0.7514	NPC472122
Intermediate Similarity	0.7514	NPC24594
Intermediate Similarity	0.7513	NPC198673
Intermediate Similarity	0.75	NPC143533
Intermediate Similarity	0.7487	NPC15840
Intermediate Similarity	0.7475	NPC211813
Intermediate Similarity	0.746	NPC165495
Intermediate Similarity	0.7449	NPC168911
Intermediate Similarity	0.7447	NPC113626
Intermediate Similarity	0.7437	NPC53144
Intermediate Similarity	0.7437	NPC200836
Intermediate Similarity	0.7432	NPC317430
Intermediate Similarity	0.743	NPC129721
Intermediate Similarity	0.7423	NPC473178
Intermediate Similarity	0.7419	NPC56618
Intermediate Similarity	0.7396	NPC213629
Intermediate Similarity	0.7394	NPC187827
Intermediate Similarity	0.7394	NPC472105
Intermediate Similarity	0.7394	NPC91179
Intermediate Similarity	0.7368	NPC470003
Intermediate Similarity	0.7363	NPC271734
Intermediate Similarity	0.736	NPC474916
Intermediate Similarity	0.7354	NPC314394
Intermediate Similarity	0.7346	NPC313884
Intermediate Similarity	0.7346	NPC98371
Intermediate Similarity	0.7333	NPC299594
Intermediate Similarity	0.733	NPC15102
Intermediate Similarity	0.7326	NPC203754
Intermediate Similarity	0.7326	NPC150048
Intermediate Similarity	0.7326	NPC121903
Intermediate Similarity	0.7321	NPC272174
Intermediate Similarity	0.7316	NPC472109
Intermediate Similarity	0.7316	NPC48938
Intermediate Similarity	0.7316	NPC472110
Intermediate Similarity	0.7314	NPC470440
Intermediate Similarity	0.7312	NPC471294
Intermediate Similarity	0.7312	NPC472123
Intermediate Similarity	0.7308	NPC477714
Intermediate Similarity	0.7296	NPC289299
Intermediate Similarity	0.7296	NPC57994
Intermediate Similarity	0.729	NPC326363
Intermediate Similarity	0.7287	NPC64436
Intermediate Similarity	0.7287	NPC234987
Intermediate Similarity	0.7287	NPC14325
Intermediate Similarity	0.7287	NPC28848
Intermediate Similarity	0.7286	NPC474896
Intermediate Similarity	0.7273	NPC102008
Intermediate Similarity	0.7273	NPC470499
Intermediate Similarity	0.7273	NPC329688
Intermediate Similarity	0.7273	NPC254798
Intermediate Similarity	0.7273	NPC189812
Intermediate Similarity	0.7268	NPC478182
Intermediate Similarity	0.7268	NPC476118
Intermediate Similarity	0.726	NPC477715
Intermediate Similarity	0.7254	NPC472323
Intermediate Similarity	0.7251	NPC31097
Intermediate Similarity	0.725	NPC471944
Intermediate Similarity	0.7249	NPC219336
Intermediate Similarity	0.7246	NPC478157
Intermediate Similarity	0.7243	NPC33949
Intermediate Similarity	0.7241	NPC53344
Intermediate Similarity	0.7231	NPC129909
Intermediate Similarity	0.7231	NPC243716
Intermediate Similarity	0.7228	NPC475070
Intermediate Similarity	0.7225	NPC472104
Intermediate Similarity	0.7222	NPC207726
Intermediate Similarity	0.7222	NPC141454
Intermediate Similarity	0.722	NPC85273
Intermediate Similarity	0.722	NPC5145
Intermediate Similarity	0.7213	NPC194881
Intermediate Similarity	0.7213	NPC16667
Intermediate Similarity	0.7211	NPC24864
Intermediate Similarity	0.7211	NPC478032
Intermediate Similarity	0.7208	NPC195314
Intermediate Similarity	0.72	NPC249040
Intermediate Similarity	0.7196	NPC217372
Intermediate Similarity	0.7196	NPC183662
Intermediate Similarity	0.7196	NPC15573
Intermediate Similarity	0.7192	NPC475841
Intermediate Similarity	0.7192	NPC471191
Intermediate Similarity	0.7192	NPC474145
Intermediate Similarity	0.7191	NPC288445
Intermediate Similarity	0.7188	NPC228835
Intermediate Similarity	0.7188	NPC472294
Intermediate Similarity	0.7188	NPC258480
Intermediate Similarity	0.7184	NPC238499
Intermediate Similarity	0.7182	NPC285469
Intermediate Similarity	0.7175	NPC478186
Intermediate Similarity	0.7171	NPC469589
Intermediate Similarity	0.7171	NPC476116
Intermediate Similarity	0.7169	NPC28945
Intermediate Similarity	0.7169	NPC285343
Intermediate Similarity	0.7167	NPC281094
Intermediate Similarity	0.7165	NPC17059
Intermediate Similarity	0.7158	NPC472443
Intermediate Similarity	0.7156	NPC325976
Intermediate Similarity	0.7156	NPC132642
Intermediate Similarity	0.7151	NPC63751
Intermediate Similarity	0.7151	NPC40070
Intermediate Similarity	0.715	NPC472107
Intermediate Similarity	0.715	NPC75726
Intermediate Similarity	0.715	NPC473189
Intermediate Similarity	0.715	NPC75634
Intermediate Similarity	0.715	NPC110602
Intermediate Similarity	0.715	NPC31385
Intermediate Similarity	0.715	NPC319232
Intermediate Similarity	0.715	NPC24370
Intermediate Similarity	0.715	NPC79062
Intermediate Similarity	0.7143	NPC60553
Intermediate Similarity	0.7135	NPC19679
Intermediate Similarity	0.7135	NPC139291
Intermediate Similarity	0.7135	NPC159125
Intermediate Similarity	0.7135	NPC472108
Intermediate Similarity	0.7128	NPC34508
Intermediate Similarity	0.7114	NPC470497
Intermediate Similarity	0.7113	NPC66210
Intermediate Similarity	0.7113	NPC314573
Intermediate Similarity	0.7108	NPC472111
Intermediate Similarity	0.7107	NPC324149
Intermediate Similarity	0.7105	NPC59269
Intermediate Similarity	0.7104	NPC67056
Intermediate Similarity	0.7104	NPC293487
Intermediate Similarity	0.7102	NPC20144
Intermediate Similarity	0.71	NPC171317
Intermediate Similarity	0.71	NPC473640
Intermediate Similarity	0.7098	NPC472119
Intermediate Similarity	0.7095	NPC187951
Intermediate Similarity	0.7094	NPC476098
Intermediate Similarity	0.7094	NPC475774
Intermediate Similarity	0.7091	NPC184225
Intermediate Similarity	0.7089	NPC162748
Intermediate Similarity	0.7085	NPC472116
Intermediate Similarity	0.7081	NPC194640
Intermediate Similarity	0.7077	NPC473177
Intermediate Similarity	0.7075	NPC128115
Intermediate Similarity	0.7073	NPC54420
Intermediate Similarity	0.7073	NPC270918
Intermediate Similarity	0.707	NPC103687
Intermediate Similarity	0.707	NPC2497
Intermediate Similarity	0.707	NPC214142
Intermediate Similarity	0.707	NPC132631
Intermediate Similarity	0.7068	NPC11126
Intermediate Similarity	0.7067	NPC94157
Intermediate Similarity	0.7067	NPC153980
Intermediate Similarity	0.7067	NPC6865
Intermediate Similarity	0.7065	NPC100321
Intermediate Similarity	0.7065	NPC476167
Intermediate Similarity	0.7065	NPC131718
Intermediate Similarity	0.7065	NPC293917
Intermediate Similarity	0.7065	NPC322644
Intermediate Similarity	0.7062	NPC62510
Intermediate Similarity	0.7059	NPC472259
Intermediate Similarity	0.7059	NPC44161
Intermediate Similarity	0.7059	NPC470500
Intermediate Similarity	0.7051	NPC477175
Intermediate Similarity	0.7051	NPC470730
Intermediate Similarity	0.7051	NPC470729
Intermediate Similarity	0.7051	NPC477176
Intermediate Similarity	0.705	NPC232130
Intermediate Similarity	0.7048	NPC322064
Intermediate Similarity	0.7048	NPC183407
Intermediate Similarity	0.7047	NPC472444
Intermediate Similarity	0.7044	NPC328318
Intermediate Similarity	0.7044	NPC295898
Intermediate Similarity	0.7044	NPC328596
Intermediate Similarity	0.7041	NPC175474
Intermediate Similarity	0.7039	NPC82548
Intermediate Similarity	0.7039	NPC287208
Intermediate Similarity	0.7037	NPC261251
Intermediate Similarity	0.7037	NPC304307
Intermediate Similarity	0.7037	NPC118559
Intermediate Similarity	0.7037	NPC34580
Intermediate Similarity	0.7037	NPC124920
Intermediate Similarity	0.7037	NPC161861
Intermediate Similarity	0.7033	NPC151781
Intermediate Similarity	0.7033	NPC74562
Intermediate Similarity	0.7033	NPC38736
Intermediate Similarity	0.7033	NPC316181
Intermediate Similarity	0.7032	NPC220852
Intermediate Similarity	0.7031	NPC469896
Intermediate Similarity	0.7029	NPC104483
Intermediate Similarity	0.7026	NPC311858
Intermediate Similarity	0.7021	NPC280548

Drug Structure

NPD6965 OpenBabel08211711352D 35 40 0 0 1 0 0 0 0 0999 V2000 0.2184 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 2.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 3.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 1.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -5.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -3.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 1.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -5.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -3.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -2.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -2.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 2.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 -4.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -3.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 -1.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 -3.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 1.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8545 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 1.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 1.1025 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 0.9436 -2.4679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8358 0.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 -0.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 -0.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 19 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 31 1 0 0 0 0 23 27 1 0 0 0 0 23 32 1 0 0 0 0 24 29 2 0 0 0 0 25 32 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 1 0 0 0 27 30 2 3 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 34 2 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000244
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10343641
ChEBI
CAS Number

Drug Properties

Molecular Weight	448.19
ALogP	-0.7829
MLogP	3.88
XLogP	6.988
HDA	6
HBD	1
Rotatable Bonds	5
TPSA	70.19
RO5 Violation	1