NPASS drugs

Drug Information

Drug ID:	NPD7872
Drug Name:	Anatibant
Molecular Formula:	C34H36Cl2N6O5S
Canonical SMILES:	Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCC[C@H]1C(=NCCCNC(=O)c1ccc(cc1)C(=N)N)O
Standard InCHI:	InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1
Standard InCHIKey:	XUHBBTKJWIBQMY-MHZLTWQESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7872

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	440
0.1-0.2	2775
0.2-0.3	9933
0.3-0.4	6615
0.4-0.5	8679
0.5-0.6	2037
0.6-0.7	408
0.7-0.8	3
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	0.7198	NPC257851
Intermediate Similarity	0.7023	NPC473186
Intermediate Similarity	0.7	NPC157931
Remote Similarity	0.6996	NPC329631
Remote Similarity	0.697	NPC39370
Remote Similarity	0.6936	NPC9482
Remote Similarity	0.6889	NPC208522
Remote Similarity	0.685	NPC187501
Remote Similarity	0.6847	NPC116701
Remote Similarity	0.6844	NPC471762
Remote Similarity	0.6822	NPC184408
Remote Similarity	0.6805	NPC323198
Remote Similarity	0.6778	NPC475844
Remote Similarity	0.6769	NPC225279
Remote Similarity	0.6767	NPC49547
Remote Similarity	0.6732	NPC39500
Remote Similarity	0.6729	NPC474688
Remote Similarity	0.6717	NPC66777
Remote Similarity	0.6717	NPC274640
Remote Similarity	0.6705	NPC323969
Remote Similarity	0.6667	NPC179287
Remote Similarity	0.6667	NPC208084
Remote Similarity	0.6655	NPC161801
Remote Similarity	0.6654	NPC194740
Remote Similarity	0.6654	NPC144452
Remote Similarity	0.6642	NPC470018
Remote Similarity	0.6642	NPC477516
Remote Similarity	0.6641	NPC472099
Remote Similarity	0.6641	NPC132642
Remote Similarity	0.6617	NPC74575
Remote Similarity	0.6603	NPC288987
Remote Similarity	0.6591	NPC478141
Remote Similarity	0.6583	NPC315893
Remote Similarity	0.6583	NPC316110
Remote Similarity	0.6583	NPC313587
Remote Similarity	0.658	NPC196718
Remote Similarity	0.6577	NPC118228
Remote Similarity	0.6566	NPC205372
Remote Similarity	0.6565	NPC131885
Remote Similarity	0.6564	NPC94157
Remote Similarity	0.6557	NPC475816
Remote Similarity	0.655	NPC471304
Remote Similarity	0.6548	NPC53534
Remote Similarity	0.6548	NPC478083
Remote Similarity	0.6545	NPC142385
Remote Similarity	0.6543	NPC474701
Remote Similarity	0.6536	NPC329982
Remote Similarity	0.6526	NPC132385
Remote Similarity	0.6526	NPC152620
Remote Similarity	0.6523	NPC67401
Remote Similarity	0.6519	NPC102593
Remote Similarity	0.6512	NPC303374
Remote Similarity	0.6512	NPC478080
Remote Similarity	0.6509	NPC473540
Remote Similarity	0.6509	NPC478081
Remote Similarity	0.6504	NPC51388
Remote Similarity	0.6502	NPC303658
Remote Similarity	0.65	NPC473180
Remote Similarity	0.6498	NPC283117
Remote Similarity	0.6497	NPC196449
Remote Similarity	0.6497	NPC314222
Remote Similarity	0.6496	NPC41501
Remote Similarity	0.6487	NPC26543
Remote Similarity	0.6484	NPC477589
Remote Similarity	0.6484	NPC184680
Remote Similarity	0.6484	NPC477587
Remote Similarity	0.6482	NPC128823
Remote Similarity	0.6481	NPC475253
Remote Similarity	0.648	NPC230403
Remote Similarity	0.6479	NPC473449
Remote Similarity	0.6473	NPC477066
Remote Similarity	0.6468	NPC311906
Remote Similarity	0.6464	NPC293151
Remote Similarity	0.646	NPC470785
Remote Similarity	0.6459	NPC45190
Remote Similarity	0.6458	NPC475720
Remote Similarity	0.6458	NPC474192
Remote Similarity	0.6455	NPC24370
Remote Similarity	0.6455	NPC319232
Remote Similarity	0.645	NPC477979
Remote Similarity	0.6449	NPC72905
Remote Similarity	0.6445	NPC475774
Remote Similarity	0.6439	NPC96321
Remote Similarity	0.6437	NPC38237
Remote Similarity	0.6436	NPC477588
Remote Similarity	0.6436	NPC477590
Remote Similarity	0.6436	NPC477585
Remote Similarity	0.6436	NPC477586
Remote Similarity	0.6434	NPC270918
Remote Similarity	0.6434	NPC321428
Remote Similarity	0.6431	NPC478078
Remote Similarity	0.6431	NPC472589
Remote Similarity	0.6431	NPC473185
Remote Similarity	0.6431	NPC140296
Remote Similarity	0.6429	NPC280799
Remote Similarity	0.6429	NPC165964
Remote Similarity	0.6426	NPC322064
Remote Similarity	0.6424	NPC227824
Remote Similarity	0.6423	NPC15801
Remote Similarity	0.6423	NPC240384
Remote Similarity	0.6423	NPC199667
Remote Similarity	0.6423	NPC470020
Remote Similarity	0.6418	NPC472588
Remote Similarity	0.6416	NPC17437
Remote Similarity	0.6415	NPC473179
Remote Similarity	0.6414	NPC475190
Remote Similarity	0.6413	NPC148889
Remote Similarity	0.6412	NPC476287
Remote Similarity	0.6408	NPC258048
Remote Similarity	0.6406	NPC473188
Remote Similarity	0.6406	NPC181081
Remote Similarity	0.6406	NPC137353
Remote Similarity	0.6404	NPC216612
Remote Similarity	0.6404	NPC220851
Remote Similarity	0.6402	NPC305984
Remote Similarity	0.64	NPC470784
Remote Similarity	0.6398	NPC294375
Remote Similarity	0.6395	NPC172355
Remote Similarity	0.6395	NPC300156
Remote Similarity	0.639	NPC478082
Remote Similarity	0.639	NPC477067
Remote Similarity	0.6387	NPC470017
Remote Similarity	0.6386	NPC242928
Remote Similarity	0.6386	NPC478006
Remote Similarity	0.6385	NPC473181
Remote Similarity	0.6384	NPC326363
Remote Similarity	0.6379	NPC478013
Remote Similarity	0.6374	NPC323752
Remote Similarity	0.6374	NPC284888
Remote Similarity	0.637	NPC304307
Remote Similarity	0.637	NPC118559
Remote Similarity	0.637	NPC124920
Remote Similarity	0.637	NPC34580
Remote Similarity	0.6367	NPC75179
Remote Similarity	0.6367	NPC198503
Remote Similarity	0.6364	NPC148183
Remote Similarity	0.6364	NPC470022
Remote Similarity	0.6364	NPC191489
Remote Similarity	0.6364	NPC152768
Remote Similarity	0.636	NPC477112
Remote Similarity	0.6348	NPC133609
Remote Similarity	0.6347	NPC100547
Remote Similarity	0.6345	NPC478009
Remote Similarity	0.6345	NPC329480
Remote Similarity	0.6345	NPC478010
Remote Similarity	0.6337	NPC244897
Remote Similarity	0.6337	NPC469554
Remote Similarity	0.6336	NPC323858
Remote Similarity	0.6336	NPC87413
Remote Similarity	0.6335	NPC270515
Remote Similarity	0.633	NPC150239
Remote Similarity	0.633	NPC128115
Remote Similarity	0.6327	NPC473187
Remote Similarity	0.6327	NPC477549
Remote Similarity	0.6327	NPC272549
Remote Similarity	0.6326	NPC16066
Remote Similarity	0.6324	NPC322135
Remote Similarity	0.6324	NPC223409
Remote Similarity	0.6324	NPC95240
Remote Similarity	0.6321	NPC58209
Remote Similarity	0.632	NPC314633
Remote Similarity	0.6318	NPC476138
Remote Similarity	0.6318	NPC245816
Remote Similarity	0.6316	NPC473041
Remote Similarity	0.6314	NPC180504
Remote Similarity	0.6312	NPC264176
Remote Similarity	0.631	NPC192712
Remote Similarity	0.631	NPC261251
Remote Similarity	0.6308	NPC316224
Remote Similarity	0.6308	NPC249583
Remote Similarity	0.6304	NPC6786
Remote Similarity	0.6303	NPC244543
Remote Similarity	0.63	NPC14288
Remote Similarity	0.63	NPC315062
Remote Similarity	0.63	NPC267853
Remote Similarity	0.6298	NPC269367
Remote Similarity	0.6296	NPC125597
Remote Similarity	0.6296	NPC21638
Remote Similarity	0.6293	NPC478011
Remote Similarity	0.6293	NPC478012
Remote Similarity	0.6291	NPC316411
Remote Similarity	0.6291	NPC325976
Remote Similarity	0.6288	NPC151781
Remote Similarity	0.6288	NPC478074
Remote Similarity	0.6288	NPC74562
Remote Similarity	0.6288	NPC316181
Remote Similarity	0.6284	NPC287208
Remote Similarity	0.6282	NPC101350
Remote Similarity	0.6282	NPC82472
Remote Similarity	0.6278	NPC315499
Remote Similarity	0.6277	NPC101543
Remote Similarity	0.6277	NPC321592
Remote Similarity	0.6277	NPC54803
Remote Similarity	0.6276	NPC314056
Remote Similarity	0.6276	NPC100734
Remote Similarity	0.6276	NPC315634
Remote Similarity	0.6276	NPC88923
Remote Similarity	0.6275	NPC260909
Remote Similarity	0.6275	NPC474798
Remote Similarity	0.6273	NPC202503

Drug Structure

NPD7872 OpenBabel08211712032D 53 57 0 0 1 0 0 0 0 0999 V2000 -4.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9801 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 1.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 1.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 2.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5154 0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 2.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 -0.7118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 0.5753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 2.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -0.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 3.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 -1.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 -1.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 1.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -1.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 24 1 0 0 0 0 7 27 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 22 2 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 21 41 2 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 31 2 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 35 1 0 0 0 0 27 34 1 6 0 0 0 27 42 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 36 1 0 0 0 0 31 41 1 0 0 0 0 32 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 1 0 0 0 0 33 43 2 0 0 0 0 34 40 2 3 0 0 0 34 44 1 0 0 0 0 37 49 1 0 0 0 0 37 50 1 0 0 0 0 38 51 1 0 0 0 0 39 52 1 0 0 0 0 42 48 1 0 0 0 0 44 53 1 0 0 0 0 45 48 2 0 0 0 0 46 48 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000050
DrugBank	DB05038
ChEMBL	CHEMBL2107725
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9831652
ChEBI
CAS Number	209733-45-9

Drug Properties

Molecular Weight	710.18
ALogP	-0.9124
MLogP	3.66
XLogP	5.775
HDA	10
HBD	4
Rotatable Bonds	19
TPSA	179.44
RO5 Violation	2