NPASS drugs

Drug Information

Drug ID:	NPD8024
Drug Name:	Fasitibant; Fasitibant Chloride
Molecular Formula:	C36H49Cl2N6O6S
Canonical SMILES:	Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)NC1(CCOCC1)C(=O)N1CCN(CC1)C(=O)[C@H](CCC[N+](C)(C)C)N
Standard InCHI:	InChI=1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/t29-/m0/s1
Standard InCHIKey:	FQVSDHOWSLEEKJ-LJAQVGFWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8024

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	485
0.1-0.2	3549
0.2-0.3	9445
0.3-0.4	11691
0.4-0.5	3420
0.5-0.6	1961
0.6-0.7	339
0.7-0.8	0
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
Remote Similarity	0.6892	NPC472099
Remote Similarity	0.686	NPC329631
Remote Similarity	0.6797	NPC257851
Remote Similarity	0.6795	NPC323198
Remote Similarity	0.6773	NPC305984
Remote Similarity	0.6747	NPC472098
Remote Similarity	0.6718	NPC184680
Remote Similarity	0.6692	NPC477516
Remote Similarity	0.6692	NPC470785
Remote Similarity	0.6691	NPC313587
Remote Similarity	0.6691	NPC316110
Remote Similarity	0.6691	NPC315893
Remote Similarity	0.6654	NPC26543
Remote Similarity	0.6629	NPC470784
Remote Similarity	0.6628	NPC469554
Remote Similarity	0.6601	NPC152768
Remote Similarity	0.6601	NPC148183
Remote Similarity	0.659	NPC475253
Remote Similarity	0.6578	NPC39370
Remote Similarity	0.6577	NPC314954
Remote Similarity	0.6577	NPC311906
Remote Similarity	0.6576	NPC478141
Remote Similarity	0.6573	NPC472111
Remote Similarity	0.6565	NPC101543
Remote Similarity	0.6565	NPC473186
Remote Similarity	0.6549	NPC303658
Remote Similarity	0.6548	NPC94157
Remote Similarity	0.6548	NPC264176
Remote Similarity	0.654	NPC141053
Remote Similarity	0.6533	NPC53534
Remote Similarity	0.6522	NPC476287
Remote Similarity	0.652	NPC287208
Remote Similarity	0.6512	NPC280272
Remote Similarity	0.6511	NPC152620
Remote Similarity	0.6507	NPC133609
Remote Similarity	0.6507	NPC118511
Remote Similarity	0.6504	NPC474183
Remote Similarity	0.6493	NPC478082
Remote Similarity	0.6493	NPC478081
Remote Similarity	0.6493	NPC477067
Remote Similarity	0.6482	NPC26679
Remote Similarity	0.6475	NPC186351
Remote Similarity	0.6475	NPC157931
Remote Similarity	0.6473	NPC478083
Remote Similarity	0.6468	NPC471304
Remote Similarity	0.6466	NPC329708
Remote Similarity	0.6466	NPC165349
Remote Similarity	0.6466	NPC264166
Remote Similarity	0.6466	NPC274291
Remote Similarity	0.6466	NPC118832
Remote Similarity	0.6466	NPC47059
Remote Similarity	0.6462	NPC21638
Remote Similarity	0.6458	NPC17437
Remote Similarity	0.6455	NPC477066
Remote Similarity	0.6443	NPC187501
Remote Similarity	0.6441	NPC116701
Remote Similarity	0.6437	NPC24370
Remote Similarity	0.6437	NPC319232
Remote Similarity	0.6434	NPC132642
Remote Similarity	0.6434	NPC323969
Remote Similarity	0.6431	NPC72905
Remote Similarity	0.6426	NPC245816
Remote Similarity	0.6426	NPC476138
Remote Similarity	0.6426	NPC284685
Remote Similarity	0.6423	NPC189079
Remote Similarity	0.6421	NPC9482
Remote Similarity	0.642	NPC131885
Remote Similarity	0.642	NPC96321
Remote Similarity	0.6411	NPC470586
Remote Similarity	0.6407	NPC142385
Remote Similarity	0.6398	NPC473449
Remote Similarity	0.6395	NPC288987
Remote Similarity	0.6393	NPC475190
Remote Similarity	0.6392	NPC471080
Remote Similarity	0.6392	NPC469592
Remote Similarity	0.6391	NPC24802
Remote Similarity	0.6388	NPC194740
Remote Similarity	0.6387	NPC137353
Remote Similarity	0.6387	NPC56271
Remote Similarity	0.6384	NPC81939
Remote Similarity	0.6377	NPC49547
Remote Similarity	0.6374	NPC470018
Remote Similarity	0.6371	NPC19872
Remote Similarity	0.6371	NPC225279
Remote Similarity	0.6371	NPC329793
Remote Similarity	0.637	NPC473540
Remote Similarity	0.6364	NPC185782
Remote Similarity	0.6364	NPC242928
Remote Similarity	0.6364	NPC469589
Remote Similarity	0.636	NPC478013
Remote Similarity	0.636	NPC475774
Remote Similarity	0.636	NPC475666
Remote Similarity	0.6357	NPC469594
Remote Similarity	0.6357	NPC475816
Remote Similarity	0.6353	NPC323752
Remote Similarity	0.635	NPC304307
Remote Similarity	0.635	NPC118559
Remote Similarity	0.635	NPC124920
Remote Similarity	0.635	NPC34580
Remote Similarity	0.6344	NPC191489
Remote Similarity	0.634	NPC474688
Remote Similarity	0.6339	NPC290689
Remote Similarity	0.6332	NPC315804
Remote Similarity	0.6332	NPC313804
Remote Similarity	0.6332	NPC208084
Remote Similarity	0.6328	NPC316181
Remote Similarity	0.6328	NPC74562
Remote Similarity	0.6328	NPC151781
Remote Similarity	0.6328	NPC39500
Remote Similarity	0.6326	NPC100547
Remote Similarity	0.6326	NPC471762
Remote Similarity	0.6324	NPC208522
Remote Similarity	0.6322	NPC216612
Remote Similarity	0.632	NPC82472
Remote Similarity	0.6318	NPC472435
Remote Similarity	0.6318	NPC478080
Remote Similarity	0.6316	NPC267928
Remote Similarity	0.6316	NPC196718
Remote Similarity	0.6312	NPC100734
Remote Similarity	0.6312	NPC315634
Remote Similarity	0.6312	NPC88923
Remote Similarity	0.6308	NPC472436
Remote Similarity	0.6307	NPC314176
Remote Similarity	0.6306	NPC272549
Remote Similarity	0.6305	NPC249040
Remote Similarity	0.6304	NPC477979
Remote Similarity	0.6302	NPC326363
Remote Similarity	0.6302	NPC223409
Remote Similarity	0.6302	NPC95240
Remote Similarity	0.6302	NPC322135
Remote Similarity	0.6292	NPC284888
Remote Similarity	0.629	NPC315467
Remote Similarity	0.6288	NPC74575
Remote Similarity	0.6288	NPC473185
Remote Similarity	0.6288	NPC140296
Remote Similarity	0.6288	NPC478078
Remote Similarity	0.6288	NPC261251
Remote Similarity	0.6287	NPC316224
Remote Similarity	0.6287	NPC75179
Remote Similarity	0.6278	NPC14288
Remote Similarity	0.6275	NPC199667
Remote Similarity	0.6272	NPC478012
Remote Similarity	0.6272	NPC478011
Remote Similarity	0.627	NPC470930
Remote Similarity	0.6269	NPC17565
Remote Similarity	0.6268	NPC478009
Remote Similarity	0.6268	NPC478010
Remote Similarity	0.6265	NPC128823
Remote Similarity	0.6264	NPC472434
Remote Similarity	0.6261	NPC26850
Remote Similarity	0.626	NPC144452
Remote Similarity	0.626	NPC82548
Remote Similarity	0.6255	NPC54803
Remote Similarity	0.6255	NPC295898
Remote Similarity	0.6255	NPC474192
Remote Similarity	0.6255	NPC102593
Remote Similarity	0.6255	NPC475720
Remote Similarity	0.6255	NPC321592
Remote Similarity	0.6254	NPC314056
Remote Similarity	0.625	NPC214142
Remote Similarity	0.625	NPC478006
Remote Similarity	0.625	NPC474798
Remote Similarity	0.625	NPC118776
Remote Similarity	0.6245	NPC128115
Remote Similarity	0.6245	NPC312872
Remote Similarity	0.624	NPC42591
Remote Similarity	0.6236	NPC471614
Remote Similarity	0.6236	NPC205372
Remote Similarity	0.6236	NPC65277
Remote Similarity	0.6235	NPC473181
Remote Similarity	0.6231	NPC473041
Remote Similarity	0.6231	NPC184408
Remote Similarity	0.6231	NPC180504
Remote Similarity	0.6226	NPC473180
Remote Similarity	0.6223	NPC329982
Remote Similarity	0.6218	NPC161801
Remote Similarity	0.6218	NPC471891
Remote Similarity	0.6217	NPC476999
Remote Similarity	0.6216	NPC470799
Remote Similarity	0.6216	NPC8022
Remote Similarity	0.6215	NPC471303
Remote Similarity	0.6213	NPC148889
Remote Similarity	0.6213	NPC475844
Remote Similarity	0.6208	NPC245055
Remote Similarity	0.6208	NPC325976
Remote Similarity	0.6208	NPC33064
Remote Similarity	0.6206	NPC36229
Remote Similarity	0.6206	NPC473422
Remote Similarity	0.6206	NPC16452
Remote Similarity	0.6206	NPC476581
Remote Similarity	0.6203	NPC274640
Remote Similarity	0.6203	NPC66777
Remote Similarity	0.62	NPC476578
Remote Similarity	0.62	NPC476582
Remote Similarity	0.62	NPC4071
Remote Similarity	0.6199	NPC131486
Remote Similarity	0.6199	NPC314222
Remote Similarity	0.6199	NPC196449
Remote Similarity	0.6196	NPC477111
Remote Similarity	0.6196	NPC475910

Drug Structure

NPD8024 OpenBabel08211712032D 54 58 0 0 1 0 0 0 0 0999 V2000 11.8642 -5.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1159 -3.7376 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 0.0000 1.0000 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 10.0379 -8.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6467 -7.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 -8.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -8.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -7.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 -5.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -4.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -4.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -3.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4901 -4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 -7.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8727 -5.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4986 -4.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2640 -6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 -7.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 -8.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6638 -7.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6894 -6.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2725 -6.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 -9.4216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 -5.9871 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8898 -5.4548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -6.1088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -4.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2392 -5.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -3.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -7.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 -5.7261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -7.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 5 44 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 26 1 0 0 0 0 10 30 2 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 31 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 49 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 25 40 2 0 0 0 0 26 33 2 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 37 1 0 0 0 0 29 9 1 1 0 0 0 29 34 1 0 0 0 0 29 39 1 0 0 0 0 30 33 1 0 0 0 0 30 50 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 38 1 0 0 0 0 33 40 1 0 0 0 0 34 42 1 0 0 0 0 34 45 2 0 0 0 0 35 36 1 0 0 0 0 35 43 1 0 0 0 0 35 46 2 0 0 0 0 36 41 1 0 0 0 0 39 52 1 0 0 0 0 39 53 1 0 0 0 0 41 51 1 0 0 0 0 41 54 1 0 0 0 0 47 51 2 0 0 0 0 48 51 2 0 0 0 0 M CHG 1 44 1 M END $$$$

External Identifiers

TTD	DIB009130
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	763.28
ALogP	-3.3323
MLogP	3.77
XLogP	2.363
HDA	10
HBD	2
Rotatable Bonds	22
TPSA	152.54
RO5 Violation	1