NPASS drugs

Drug Information

Drug ID:	NPD4295
Drug Name:
Molecular Formula:	C21H12Cl2N6O
Canonical SMILES:	N#Cc1cc(cc(c1)Cl)Oc1c(Cl)ccc2c1cnn2Cc1[nH]nc2c1cccn2
Standard InCHI:	InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)
Standard InCHIKey:	FZBAOOQVQXATRL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4295

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	1119
0.1-0.2	11444
0.2-0.3	5137
0.3-0.4	9838
0.4-0.5	2272
0.5-0.6	969
0.6-0.7	109
0.7-0.8	2
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	0.7082	NPC130570
Intermediate Similarity	0.7011	NPC56271
Remote Similarity	0.6996	NPC180504
Remote Similarity	0.6836	NPC470549
Remote Similarity	0.6809	NPC170114
Remote Similarity	0.6694	NPC194967
Remote Similarity	0.668	NPC167860
Remote Similarity	0.668	NPC123976
Remote Similarity	0.6667	NPC476465
Remote Similarity	0.6642	NPC30540
Remote Similarity	0.6614	NPC285558
Remote Similarity	0.6561	NPC232727
Remote Similarity	0.656	NPC13880
Remote Similarity	0.6522	NPC121772
Remote Similarity	0.65	NPC471603
Remote Similarity	0.6493	NPC187145
Remote Similarity	0.6477	NPC213530
Remote Similarity	0.6477	NPC193267
Remote Similarity	0.6458	NPC469554
Remote Similarity	0.6457	NPC176538
Remote Similarity	0.6408	NPC63109
Remote Similarity	0.6407	NPC314954
Remote Similarity	0.6397	NPC101543
Remote Similarity	0.6394	NPC227908
Remote Similarity	0.639	NPC39092
Remote Similarity	0.6367	NPC310118
Remote Similarity	0.6336	NPC208284
Remote Similarity	0.633	NPC86078
Remote Similarity	0.6304	NPC235685
Remote Similarity	0.6298	NPC11464
Remote Similarity	0.6282	NPC101350
Remote Similarity	0.6272	NPC171393
Remote Similarity	0.6272	NPC295452
Remote Similarity	0.6265	NPC315957
Remote Similarity	0.6255	NPC476138
Remote Similarity	0.6255	NPC245816
Remote Similarity	0.625	NPC110151
Remote Similarity	0.6241	NPC160666
Remote Similarity	0.6226	NPC476287
Remote Similarity	0.6202	NPC19872
Remote Similarity	0.6198	NPC174672
Remote Similarity	0.6197	NPC472067
Remote Similarity	0.6197	NPC472066
Remote Similarity	0.6197	NPC472031
Remote Similarity	0.619	NPC296527
Remote Similarity	0.6182	NPC475253
Remote Similarity	0.6172	NPC242209
Remote Similarity	0.6172	NPC70259
Remote Similarity	0.6169	NPC475070
Remote Similarity	0.6166	NPC76748
Remote Similarity	0.6166	NPC471593
Remote Similarity	0.6157	NPC304926
Remote Similarity	0.6157	NPC476041
Remote Similarity	0.6148	NPC477533
Remote Similarity	0.6143	NPC471614
Remote Similarity	0.6142	NPC92111
Remote Similarity	0.6139	NPC329747
Remote Similarity	0.6136	NPC185782
Remote Similarity	0.6136	NPC174758
Remote Similarity	0.6133	NPC43787
Remote Similarity	0.6133	NPC205934
Remote Similarity	0.613	NPC475774
Remote Similarity	0.613	NPC162484
Remote Similarity	0.6128	NPC26679
Remote Similarity	0.6128	NPC77101
Remote Similarity	0.6126	NPC472289
Remote Similarity	0.6125	NPC60621
Remote Similarity	0.6124	NPC72211
Remote Similarity	0.6115	NPC476044
Remote Similarity	0.6115	NPC267423
Remote Similarity	0.6113	NPC78609
Remote Similarity	0.6109	NPC472193
Remote Similarity	0.6109	NPC471762
Remote Similarity	0.6109	NPC315822
Remote Similarity	0.6105	NPC63971
Remote Similarity	0.6105	NPC91868
Remote Similarity	0.6103	NPC74619
Remote Similarity	0.61	NPC287437
Remote Similarity	0.6094	NPC307963
Remote Similarity	0.6084	NPC26543
Remote Similarity	0.6081	NPC122436
Remote Similarity	0.6073	NPC473185
Remote Similarity	0.607	NPC472068
Remote Similarity	0.6053	NPC5145
Remote Similarity	0.6052	NPC308906
Remote Similarity	0.6047	NPC251090
Remote Similarity	0.6045	NPC469592
Remote Similarity	0.6045	NPC471080
Remote Similarity	0.6038	NPC82548
Remote Similarity	0.6036	NPC132631
Remote Similarity	0.6036	NPC2497
Remote Similarity	0.6036	NPC103687
Remote Similarity	0.6036	NPC153467
Remote Similarity	0.6032	NPC84478
Remote Similarity	0.6031	NPC291535
Remote Similarity	0.6031	NPC475112
Remote Similarity	0.6031	NPC475085
Remote Similarity	0.6028	NPC477861
Remote Similarity	0.6015	NPC201697
Remote Similarity	0.6014	NPC192712
Remote Similarity	0.6014	NPC157931
Remote Similarity	0.6008	NPC223427
Remote Similarity	0.6008	NPC131017
Remote Similarity	0.6007	NPC94157
Remote Similarity	0.6007	NPC96405
Remote Similarity	0.6007	NPC477532
Remote Similarity	0.6007	NPC171409
Remote Similarity	0.6	NPC62995
Remote Similarity	0.6	NPC8022
Remote Similarity	0.6	NPC470799
Remote Similarity	0.6	NPC274982
Remote Similarity	0.5993	NPC473179
Remote Similarity	0.5993	NPC66777
Remote Similarity	0.5993	NPC252251
Remote Similarity	0.5992	NPC324149
Remote Similarity	0.5986	NPC244897
Remote Similarity	0.5985	NPC162530
Remote Similarity	0.5979	NPC295228
Remote Similarity	0.5979	NPC53534
Remote Similarity	0.5979	NPC178858
Remote Similarity	0.5978	NPC305984
Remote Similarity	0.5971	NPC209174
Remote Similarity	0.597	NPC242923
Remote Similarity	0.5962	NPC267928
Remote Similarity	0.5962	NPC323345
Remote Similarity	0.5962	NPC470164
Remote Similarity	0.5956	NPC469594
Remote Similarity	0.5954	NPC329793
Remote Similarity	0.5954	NPC234197
Remote Similarity	0.5952	NPC144114
Remote Similarity	0.595	NPC260434
Remote Similarity	0.595	NPC267853
Remote Similarity	0.595	NPC315062
Remote Similarity	0.595	NPC477531
Remote Similarity	0.5948	NPC316981
Remote Similarity	0.5948	NPC48353
Remote Similarity	0.5944	NPC228206
Remote Similarity	0.5943	NPC316411
Remote Similarity	0.5936	NPC11408
Remote Similarity	0.5934	NPC250178
Remote Similarity	0.5929	NPC176127
Remote Similarity	0.5929	NPC116701
Remote Similarity	0.5926	NPC477610
Remote Similarity	0.5926	NPC266931
Remote Similarity	0.5926	NPC478074
Remote Similarity	0.5925	NPC476581
Remote Similarity	0.5925	NPC16452
Remote Similarity	0.5925	NPC36229
Remote Similarity	0.5918	NPC9482
Remote Similarity	0.5918	NPC475910
Remote Similarity	0.5914	NPC115595
Remote Similarity	0.5912	NPC152620
Remote Similarity	0.5906	NPC322482
Remote Similarity	0.5904	NPC208060
Remote Similarity	0.5902	NPC476106
Remote Similarity	0.5901	NPC240384
Remote Similarity	0.5901	NPC473183
Remote Similarity	0.59	NPC70956
Remote Similarity	0.59	NPC77555
Remote Similarity	0.59	NPC243834
Remote Similarity	0.5898	NPC46580
Remote Similarity	0.5896	NPC469589
Remote Similarity	0.5895	NPC217554
Remote Similarity	0.5894	NPC11017
Remote Similarity	0.5893	NPC300114
Remote Similarity	0.589	NPC303374
Remote Similarity	0.5889	NPC477891
Remote Similarity	0.5889	NPC53069
Remote Similarity	0.5889	NPC202768
Remote Similarity	0.5889	NPC296482
Remote Similarity	0.5887	NPC164664
Remote Similarity	0.5887	NPC473184
Remote Similarity	0.5884	NPC150447
Remote Similarity	0.5882	NPC148183
Remote Similarity	0.5882	NPC152768
Remote Similarity	0.5882	NPC183407
Remote Similarity	0.588	NPC471579
Remote Similarity	0.5878	NPC477608
Remote Similarity	0.5878	NPC192315
Remote Similarity	0.5878	NPC477607
Remote Similarity	0.5876	NPC46451
Remote Similarity	0.5876	NPC17565
Remote Similarity	0.5876	NPC292958
Remote Similarity	0.5869	NPC99666
Remote Similarity	0.5865	NPC470500
Remote Similarity	0.5865	NPC470930
Remote Similarity	0.5856	NPC476167
Remote Similarity	0.5855	NPC132642
Remote Similarity	0.5854	NPC316756
Remote Similarity	0.5853	NPC478010
Remote Similarity	0.5851	NPC141053
Remote Similarity	0.585	NPC258048
Remote Similarity	0.5846	NPC50511
Remote Similarity	0.5846	NPC106937
Remote Similarity	0.5846	NPC235076
Remote Similarity	0.5845	NPC104712
Remote Similarity	0.5842	NPC6215
Remote Similarity	0.584	NPC111624
Remote Similarity	0.5839	NPC477609
Remote Similarity	0.5839	NPC264285

Drug Structure

NPD4295 OpenBabel08211705262D 31 35 0 0 0 0 0 0 0 0999 V2000 -2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 3.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9878 3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2558 3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 4.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 3.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9878 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2558 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5237 3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5237 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8539 1.5134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3898 3.5134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 5.5134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 0.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 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 -3.0485 1.3443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3898 1.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 5 25 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 24 3 0 0 0 0 10 16 1 0 0 0 0 10 26 2 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 13 22 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 27 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 28 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008647
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.04
ALogP	0.9736
MLogP	2.78
XLogP	4.048
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	92.41
RO5 Violation	0