NPASS drugs

Drug Information

Drug ID:	NPD6462
Drug Name:
Molecular Formula:	C26H23ClN6O2S
Canonical SMILES:	COc1ccc(cc1)NC(=O)N1CCc2c(C1)sc1c2C(=NCc2n1c(C)nn2)c1ccccc1Cl
Standard InCHI:	InChI=1S/C26H23ClN6O2S/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(34)29-16-7-9-17(35-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,34)
Standard InCHIKey:	DDJKTQDAEYPACV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6462

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	652
0.1-0.2	8016
0.2-0.3	5757
0.3-0.4	12046
0.4-0.5	3214
0.5-0.6	1158
0.6-0.7	46
0.7-0.8	1
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	0.7479	NPC315822
Remote Similarity	0.6941	NPC471614
Remote Similarity	0.6822	NPC39092
Remote Similarity	0.6769	NPC228206
Remote Similarity	0.6483	NPC471593
Remote Similarity	0.6455	NPC56271
Remote Similarity	0.6452	NPC242923
Remote Similarity	0.642	NPC157931
Remote Similarity	0.6375	NPC280638
Remote Similarity	0.6367	NPC130570
Remote Similarity	0.6357	NPC187145
Remote Similarity	0.6331	NPC476465
Remote Similarity	0.6293	NPC257851
Remote Similarity	0.6284	NPC160666
Remote Similarity	0.6275	NPC308906
Remote Similarity	0.6255	NPC153467
Remote Similarity	0.6245	NPC115595
Remote Similarity	0.6235	NPC223427
Remote Similarity	0.6207	NPC66777
Remote Similarity	0.6207	NPC471762
Remote Similarity	0.6179	NPC329793
Remote Similarity	0.6173	NPC41982
Remote Similarity	0.6171	NPC316756
Remote Similarity	0.6166	NPC471603
Remote Similarity	0.6151	NPC471304
Remote Similarity	0.6144	NPC222592
Remote Similarity	0.6144	NPC168486
Remote Similarity	0.6135	NPC82548
Remote Similarity	0.6133	NPC305984
Remote Similarity	0.6124	NPC323969
Remote Similarity	0.6113	NPC176538
Remote Similarity	0.6102	NPC94157
Remote Similarity	0.6084	NPC314954
Remote Similarity	0.6079	NPC150447
Remote Similarity	0.6063	NPC208284
Remote Similarity	0.6048	NPC329747
Remote Similarity	0.6047	NPC467439
Remote Similarity	0.6039	NPC472098
Remote Similarity	0.6032	NPC243850
Remote Similarity	0.6029	NPC303374
Remote Similarity	0.6025	NPC176127
Remote Similarity	0.6016	NPC285558
Remote Similarity	0.6016	NPC471080
Remote Similarity	0.6016	NPC469592
Remote Similarity	0.6016	NPC478074
Remote Similarity	0.6008	NPC287208
Remote Similarity	0.6	NPC472099
Remote Similarity	0.5993	NPC180504
Remote Similarity	0.5992	NPC472111
Remote Similarity	0.5985	NPC96321
Remote Similarity	0.5984	NPC19872
Remote Similarity	0.5984	NPC174672
Remote Similarity	0.5984	NPC92111
Remote Similarity	0.5977	NPC17305
Remote Similarity	0.597	NPC35761
Remote Similarity	0.5962	NPC250178
Remote Similarity	0.5962	NPC237978
Remote Similarity	0.5961	NPC167860
Remote Similarity	0.5961	NPC123976
Remote Similarity	0.5956	NPC171393
Remote Similarity	0.5956	NPC295452
Remote Similarity	0.5954	NPC280272
Remote Similarity	0.5943	NPC76748
Remote Similarity	0.5942	NPC472066
Remote Similarity	0.5942	NPC472067
Remote Similarity	0.5942	NPC472031
Remote Similarity	0.5939	NPC132642
Remote Similarity	0.5935	NPC307963
Remote Similarity	0.5933	NPC141053
Remote Similarity	0.5923	NPC469594
Remote Similarity	0.5923	NPC303658
Remote Similarity	0.5922	NPC469589
Remote Similarity	0.5922	NPC174758
Remote Similarity	0.5919	NPC477066
Remote Similarity	0.5917	NPC144114
Remote Similarity	0.5917	NPC477891
Remote Similarity	0.5913	NPC26850
Remote Similarity	0.5913	NPC475774
Remote Similarity	0.5907	NPC148183
Remote Similarity	0.5907	NPC152768
Remote Similarity	0.5907	NPC62995
Remote Similarity	0.5907	NPC170114
Remote Similarity	0.5904	NPC30540
Remote Similarity	0.5902	NPC296527
Remote Similarity	0.5902	NPC311906
Remote Similarity	0.59	NPC193267
Remote Similarity	0.59	NPC213530
Remote Similarity	0.5897	NPC478081
Remote Similarity	0.5897	NPC477067
Remote Similarity	0.5897	NPC478082
Remote Similarity	0.5896	NPC469554
Remote Similarity	0.5896	NPC232727
Remote Similarity	0.5896	NPC469308
Remote Similarity	0.5896	NPC101543
Remote Similarity	0.5882	NPC475910
Remote Similarity	0.588	NPC18487
Remote Similarity	0.5873	NPC295898
Remote Similarity	0.5869	NPC470549
Remote Similarity	0.5863	NPC267928
Remote Similarity	0.5859	NPC476116
Remote Similarity	0.584	NPC136924
Remote Similarity	0.5837	NPC177404
Remote Similarity	0.5833	NPC46970
Remote Similarity	0.583	NPC295228
Remote Similarity	0.5827	NPC478030
Remote Similarity	0.5827	NPC26543
Remote Similarity	0.5827	NPC257511
Remote Similarity	0.5827	NPC475070
Remote Similarity	0.5827	NPC227908
Remote Similarity	0.5827	NPC2497
Remote Similarity	0.5824	NPC12100
Remote Similarity	0.5823	NPC85482
Remote Similarity	0.5817	NPC477533
Remote Similarity	0.5815	NPC470889
Remote Similarity	0.5813	NPC134079
Remote Similarity	0.5812	NPC17437
Remote Similarity	0.5809	NPC184680
Remote Similarity	0.5809	NPC249662
Remote Similarity	0.5805	NPC473185
Remote Similarity	0.5804	NPC314056
Remote Similarity	0.5802	NPC473041
Remote Similarity	0.5802	NPC84478
Remote Similarity	0.5798	NPC208060
Remote Similarity	0.5796	NPC206251
Remote Similarity	0.5796	NPC74382
Remote Similarity	0.5795	NPC310118
Remote Similarity	0.5794	NPC249040
Remote Similarity	0.5793	NPC24802
Remote Similarity	0.5789	NPC471615
Remote Similarity	0.5788	NPC470785
Remote Similarity	0.5788	NPC470784
Remote Similarity	0.5787	NPC162484
Remote Similarity	0.5787	NPC245816
Remote Similarity	0.5787	NPC476138
Remote Similarity	0.5785	NPC274982
Remote Similarity	0.5783	NPC26872
Remote Similarity	0.5783	NPC131017
Remote Similarity	0.5783	NPC198401
Remote Similarity	0.5782	NPC473540
Remote Similarity	0.5778	NPC473186
Remote Similarity	0.5775	NPC199667
Remote Similarity	0.5774	NPC312872
Remote Similarity	0.5773	NPC478011
Remote Similarity	0.5773	NPC478012
Remote Similarity	0.5771	NPC51854
Remote Similarity	0.5769	NPC266931
Remote Similarity	0.5768	NPC132631
Remote Similarity	0.5768	NPC103687
Remote Similarity	0.5766	NPC475816
Remote Similarity	0.5763	NPC476041
Remote Similarity	0.5763	NPC304926
Remote Similarity	0.576	NPC251090
Remote Similarity	0.5756	NPC323198
Remote Similarity	0.5755	NPC472068
Remote Similarity	0.5753	NPC314176
Remote Similarity	0.5746	NPC470126
Remote Similarity	0.5746	NPC478078
Remote Similarity	0.5744	NPC478013
Remote Similarity	0.5742	NPC474145
Remote Similarity	0.5742	NPC475841
Remote Similarity	0.5741	NPC475253
Remote Similarity	0.574	NPC81939
Remote Similarity	0.5736	NPC473181
Remote Similarity	0.5735	NPC9729
Remote Similarity	0.5735	NPC39370
Remote Similarity	0.5731	NPC264176
Remote Similarity	0.5731	NPC315957
Remote Similarity	0.5731	NPC477019
Remote Similarity	0.5731	NPC473180
Remote Similarity	0.5731	NPC26679
Remote Similarity	0.5731	NPC121772
Remote Similarity	0.573	NPC101350
Remote Similarity	0.5725	NPC253580
Remote Similarity	0.5725	NPC194740
Remote Similarity	0.572	NPC474192
Remote Similarity	0.572	NPC475720
Remote Similarity	0.5719	NPC475666
Remote Similarity	0.5714	NPC5145
Remote Similarity	0.5714	NPC220851
Remote Similarity	0.5714	NPC72211
Remote Similarity	0.5709	NPC472289
Remote Similarity	0.5709	NPC224327
Remote Similarity	0.5708	NPC317054
Remote Similarity	0.5705	NPC477633
Remote Similarity	0.5704	NPC477806
Remote Similarity	0.5704	NPC477805
Remote Similarity	0.5704	NPC477796
Remote Similarity	0.5704	NPC477795
Remote Similarity	0.5703	NPC133140
Remote Similarity	0.5703	NPC195268
Remote Similarity	0.5703	NPC324149
Remote Similarity	0.5698	NPC86078
Remote Similarity	0.5693	NPC235685
Remote Similarity	0.5693	NPC28945
Remote Similarity	0.5692	NPC476578
Remote Similarity	0.5692	NPC4071
Remote Similarity	0.5692	NPC476582
Remote Similarity	0.5691	NPC204385
Remote Similarity	0.569	NPC476686
Remote Similarity	0.569	NPC476688

Drug Structure

NPD6462 OpenBabel08211710072D 37 42 0 0 0 0 0 0 0 0999 V2000 2.5804 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 -6.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -4.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 -1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -1.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -0.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -2.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -3.8852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 -2.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -4.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 0.4204 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 3.6296 -4.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -1.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -6.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -2.1782 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -5.1564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 32 1 0 0 0 0 13 22 1 0 0 0 0 13 28 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 15 30 2 0 0 0 0 15 33 1 0 0 0 0 16 29 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 21 36 1 0 0 0 0 22 31 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 28 2 0 0 0 0 25 33 1 0 0 0 0 25 36 1 0 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 26 34 2 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000336
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65968
ChEBI
CAS Number

Drug Properties

Molecular Weight	518.13
ALogP	0.6805
MLogP	3.22
XLogP	5.041
HDA	7
HBD	1
Rotatable Bonds	8
TPSA	112.36
RO5 Violation	1