NPASS drugs

Drug Information

Drug ID:	NPD7792
Drug Name:	ACT-178882
Molecular Formula:	C33H38Cl3N3O4
Canonical SMILES:	COCCc1ccc(c(c1)CN(C(=O)[C@H]1CNCC[C@@H]1c1ccc(nc1)OCCOc1c(Cl)cc(cc1Cl)C)C1CC1)Cl
Standard InCHI:	InChI=1S/C33H38Cl3N3O4/c1-21-15-29(35)32(30(36)16-21)43-14-13-42-31-8-4-23(18-38-31)26-9-11-37-19-27(26)33(40)39(25-5-6-25)20-24-17-22(10-12-41-2)3-7-28(24)34/h3-4,7-8,15-18,25-27,37H,5-6,9-14,19-20H2,1-2H3/t26-,27+/m1/s1
Standard InCHIKey:	PGSRKJVMAOWDEC-SXOMAYOGSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7792

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	400
0.1-0.2	2198
0.2-0.3	10256
0.3-0.4	4687
0.4-0.5	10354
0.5-0.6	2471
0.6-0.7	522
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	0.7065	NPC116701
Intermediate Similarity	0.7036	NPC9482
Remote Similarity	0.6992	NPC290689
Remote Similarity	0.6824	NPC75179
Remote Similarity	0.6802	NPC319232
Remote Similarity	0.6802	NPC24370
Remote Similarity	0.6781	NPC476578
Remote Similarity	0.6781	NPC4071
Remote Similarity	0.6781	NPC476582
Remote Similarity	0.6773	NPC323198
Remote Similarity	0.6773	NPC323752
Remote Similarity	0.6749	NPC305984
Remote Similarity	0.6739	NPC195268
Remote Similarity	0.6739	NPC133140
Remote Similarity	0.6738	NPC127085
Remote Similarity	0.6709	NPC16452
Remote Similarity	0.6709	NPC36229
Remote Similarity	0.6709	NPC476581
Remote Similarity	0.6708	NPC470020
Remote Similarity	0.6706	NPC471614
Remote Similarity	0.6703	NPC172355
Remote Similarity	0.6694	NPC236668
Remote Similarity	0.668	NPC311906
Remote Similarity	0.6667	NPC146976
Remote Similarity	0.6667	NPC49547
Remote Similarity	0.6667	NPC472099
Remote Similarity	0.6653	NPC473041
Remote Similarity	0.6653	NPC264176
Remote Similarity	0.6639	NPC471304
Remote Similarity	0.6639	NPC289086
Remote Similarity	0.6602	NPC81939
Remote Similarity	0.66	NPC470018
Remote Similarity	0.6583	NPC313189
Remote Similarity	0.6582	NPC31930
Remote Similarity	0.6581	NPC473053
Remote Similarity	0.6577	NPC475666
Remote Similarity	0.6575	NPC96584
Remote Similarity	0.6575	NPC255800
Remote Similarity	0.6574	NPC74575
Remote Similarity	0.6569	NPC285558
Remote Similarity	0.6562	NPC184680
Remote Similarity	0.6561	NPC201508
Remote Similarity	0.656	NPC21638
Remote Similarity	0.6559	NPC168209
Remote Similarity	0.6549	NPC253675
Remote Similarity	0.6546	NPC210434
Remote Similarity	0.6538	NPC208522
Remote Similarity	0.6537	NPC470785
Remote Similarity	0.6535	NPC471004
Remote Similarity	0.6522	NPC24019
Remote Similarity	0.6522	NPC326363
Remote Similarity	0.6518	NPC96321
Remote Similarity	0.6516	NPC296482
Remote Similarity	0.6516	NPC202768
Remote Similarity	0.6516	NPC112206
Remote Similarity	0.6516	NPC202605
Remote Similarity	0.6516	NPC53069
Remote Similarity	0.651	NPC473105
Remote Similarity	0.6504	NPC152768
Remote Similarity	0.6504	NPC148183
Remote Similarity	0.6502	NPC123976
Remote Similarity	0.6502	NPC167860
Remote Similarity	0.65	NPC210256
Remote Similarity	0.65	NPC316224
Remote Similarity	0.6494	NPC315467
Remote Similarity	0.6491	NPC470474
Remote Similarity	0.6482	NPC471762
Remote Similarity	0.648	NPC243633
Remote Similarity	0.648	NPC175150
Remote Similarity	0.6477	NPC137353
Remote Similarity	0.6473	NPC470784
Remote Similarity	0.6471	NPC477019
Remote Similarity	0.6466	NPC323969
Remote Similarity	0.6462	NPC478081
Remote Similarity	0.6459	NPC295228
Remote Similarity	0.6454	NPC322482
Remote Similarity	0.6449	NPC472098
Remote Similarity	0.6448	NPC475816
Remote Similarity	0.6447	NPC271792
Remote Similarity	0.6446	NPC135549
Remote Similarity	0.6444	NPC328928
Remote Similarity	0.6443	NPC186351
Remote Similarity	0.644	NPC60621
Remote Similarity	0.6437	NPC142385
Remote Similarity	0.6432	NPC274291
Remote Similarity	0.6432	NPC264166
Remote Similarity	0.6432	NPC118832
Remote Similarity	0.6432	NPC47059
Remote Similarity	0.6432	NPC165349
Remote Similarity	0.6432	NPC329708
Remote Similarity	0.6429	NPC116961
Remote Similarity	0.6429	NPC314882
Remote Similarity	0.6429	NPC473449
Remote Similarity	0.6426	NPC289786
Remote Similarity	0.6423	NPC266931
Remote Similarity	0.6423	NPC477066
Remote Similarity	0.642	NPC475910
Remote Similarity	0.642	NPC325976
Remote Similarity	0.6415	NPC56271
Remote Similarity	0.6414	NPC216612
Remote Similarity	0.6413	NPC471303
Remote Similarity	0.641	NPC478009
Remote Similarity	0.6409	NPC101350
Remote Similarity	0.6402	NPC329747
Remote Similarity	0.6402	NPC270515
Remote Similarity	0.6398	NPC477067
Remote Similarity	0.6398	NPC478082
Remote Similarity	0.6398	NPC473540
Remote Similarity	0.6398	NPC72905
Remote Similarity	0.6394	NPC284685
Remote Similarity	0.6393	NPC174758
Remote Similarity	0.6389	NPC122436
Remote Similarity	0.6386	NPC303658
Remote Similarity	0.6382	NPC251160
Remote Similarity	0.6382	NPC171409
Remote Similarity	0.6382	NPC96405
Remote Similarity	0.6381	NPC22481
Remote Similarity	0.6378	NPC157931
Remote Similarity	0.6378	NPC478078
Remote Similarity	0.6371	NPC170114
Remote Similarity	0.6371	NPC235685
Remote Similarity	0.6371	NPC240384
Remote Similarity	0.637	NPC191489
Remote Similarity	0.6364	NPC125597
Remote Similarity	0.6364	NPC17437
Remote Similarity	0.6364	NPC477899
Remote Similarity	0.6364	NPC477900
Remote Similarity	0.636	NPC193267
Remote Similarity	0.636	NPC213530
Remote Similarity	0.636	NPC287437
Remote Similarity	0.636	NPC99891
Remote Similarity	0.6357	NPC90875
Remote Similarity	0.6356	NPC103230
Remote Similarity	0.6353	NPC66777
Remote Similarity	0.635	NPC78609
Remote Similarity	0.635	NPC329480
Remote Similarity	0.6349	NPC280272
Remote Similarity	0.6346	NPC474183
Remote Similarity	0.6342	NPC474192
Remote Similarity	0.6342	NPC102593
Remote Similarity	0.6342	NPC233334
Remote Similarity	0.6342	NPC196718
Remote Similarity	0.6342	NPC475720
Remote Similarity	0.6341	NPC208284
Remote Similarity	0.634	NPC92111
Remote Similarity	0.6335	NPC477901
Remote Similarity	0.6333	NPC470279
Remote Similarity	0.6333	NPC329793
Remote Similarity	0.6333	NPC478006
Remote Similarity	0.6332	NPC108342
Remote Similarity	0.6332	NPC470017
Remote Similarity	0.6332	NPC477549
Remote Similarity	0.6331	NPC4421
Remote Similarity	0.6331	NPC470549
Remote Similarity	0.6328	NPC278525
Remote Similarity	0.6326	NPC475533
Remote Similarity	0.632	NPC314270
Remote Similarity	0.632	NPC75600
Remote Similarity	0.632	NPC473115
Remote Similarity	0.632	NPC158020
Remote Similarity	0.632	NPC473089
Remote Similarity	0.632	NPC212768
Remote Similarity	0.632	NPC6576
Remote Similarity	0.6318	NPC180504
Remote Similarity	0.6314	NPC471448
Remote Similarity	0.631	NPC473317
Remote Similarity	0.631	NPC477903
Remote Similarity	0.6308	NPC189903
Remote Similarity	0.6308	NPC28945
Remote Similarity	0.6308	NPC470022
Remote Similarity	0.6308	NPC182907
Remote Similarity	0.6307	NPC232727
Remote Similarity	0.6305	NPC477909
Remote Similarity	0.6305	NPC477907
Remote Similarity	0.6305	NPC42678
Remote Similarity	0.6304	NPC315062
Remote Similarity	0.6302	NPC475315
Remote Similarity	0.6302	NPC324619
Remote Similarity	0.63	NPC132385
Remote Similarity	0.6298	NPC76748
Remote Similarity	0.6295	NPC478011
Remote Similarity	0.6295	NPC315804
Remote Similarity	0.6295	NPC313804
Remote Similarity	0.6295	NPC471178
Remote Similarity	0.6293	NPC316411
Remote Similarity	0.6291	NPC478010
Remote Similarity	0.629	NPC149471
Remote Similarity	0.629	NPC271215
Remote Similarity	0.6288	NPC148896
Remote Similarity	0.6288	NPC471013
Remote Similarity	0.6288	NPC180668
Remote Similarity	0.6287	NPC307963
Remote Similarity	0.6286	NPC82548
Remote Similarity	0.6285	NPC235364
Remote Similarity	0.6284	NPC166722
Remote Similarity	0.6283	NPC478080
Remote Similarity	0.6283	NPC475301
Remote Similarity	0.6283	NPC53255
Remote Similarity	0.6283	NPC85879
Remote Similarity	0.6283	NPC326930

Drug Structure

NPD7792 OpenBabel08211712032D 44 48 0 0 1 0 0 0 0 0999 V2000 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 41 1 0 0 0 0 3 7 2 0 0 0 0 3 22 1 0 0 0 0 4 8 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 28 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 37 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 2 0 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 16 30 2 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 23 2 0 0 0 0 18 38 1 0 0 0 0 19 27 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 24 28 2 0 0 0 0 25 39 1 0 0 0 0 26 23 1 1 0 0 0 26 27 1 0 0 0 0 27 33 1 6 0 0 0 28 34 1 0 0 0 0 29 32 2 0 0 0 0 29 35 1 0 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 31 38 2 0 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 33 39 1 0 0 0 0 33 40 2 0 0 0 0 37 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012795
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	645.19
ALogP	0.6915
MLogP	3.99
XLogP	6.338
HDA	5
HBD	1
Rotatable Bonds	19
TPSA	72.92
RO5 Violation	2