NPASS drugs

Drug Information

Drug ID:	NPD5922
Drug Name:	Asapiprant
Molecular Formula:	C24H27N3O7S
Canonical SMILES:	OC(=O)COc1cc(ccc1c1ncco1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)OC(C)C
Standard InCHI:	InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29)
Standard InCHIKey:	ZMZNWNTZRWXTJU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5922

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	372
0.1-0.2	3011
0.2-0.3	9532
0.3-0.4	5122
0.4-0.5	10359
0.5-0.6	1858
0.6-0.7	623
0.7-0.8	13
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	0.7529	NPC477585
Intermediate Similarity	0.7529	NPC477588
Intermediate Similarity	0.7529	NPC477586
Intermediate Similarity	0.7529	NPC477590
Intermediate Similarity	0.7451	NPC477587
Intermediate Similarity	0.7451	NPC477589
Intermediate Similarity	0.7241	NPC316224
Intermediate Similarity	0.7224	NPC161801
Intermediate Similarity	0.7171	NPC128115
Intermediate Similarity	0.7074	NPC258048
Intermediate Similarity	0.707	NPC186351
Intermediate Similarity	0.7063	NPC472435
Intermediate Similarity	0.7057	NPC58209
Remote Similarity	0.6985	NPC184680
Remote Similarity	0.6985	NPC472436
Remote Similarity	0.6981	NPC188400
Remote Similarity	0.6971	NPC471978
Remote Similarity	0.6958	NPC470785
Remote Similarity	0.6957	NPC131885
Remote Similarity	0.6957	NPC471979
Remote Similarity	0.6953	NPC314633
Remote Similarity	0.6948	NPC269367
Remote Similarity	0.6943	NPC166712
Remote Similarity	0.6929	NPC313804
Remote Similarity	0.6929	NPC315804
Remote Similarity	0.6929	NPC298436
Remote Similarity	0.6926	NPC97746
Remote Similarity	0.6923	NPC472286
Remote Similarity	0.6923	NPC472287
Remote Similarity	0.692	NPC146418
Remote Similarity	0.6917	NPC75179
Remote Similarity	0.6917	NPC160100
Remote Similarity	0.6908	NPC34770
Remote Similarity	0.6895	NPC470042
Remote Similarity	0.6894	NPC474183
Remote Similarity	0.6887	NPC205372
Remote Similarity	0.6875	NPC53255
Remote Similarity	0.6875	NPC85879
Remote Similarity	0.6858	NPC260434
Remote Similarity	0.6852	NPC203373
Remote Similarity	0.6852	NPC165964
Remote Similarity	0.685	NPC13603
Remote Similarity	0.6838	NPC16066
Remote Similarity	0.6836	NPC54066
Remote Similarity	0.6832	NPC196718
Remote Similarity	0.683	NPC470784
Remote Similarity	0.6824	NPC314270
Remote Similarity	0.6808	NPC140296
Remote Similarity	0.6794	NPC217176
Remote Similarity	0.6792	NPC472061
Remote Similarity	0.6791	NPC208364
Remote Similarity	0.6779	NPC119134
Remote Similarity	0.6779	NPC99891
Remote Similarity	0.6777	NPC471015
Remote Similarity	0.6775	NPC473833
Remote Similarity	0.6768	NPC102593
Remote Similarity	0.6766	NPC471013
Remote Similarity	0.6766	NPC472434
Remote Similarity	0.6766	NPC148896
Remote Similarity	0.6766	NPC180668
Remote Similarity	0.6763	NPC152620
Remote Similarity	0.6754	NPC124300
Remote Similarity	0.6752	NPC326930
Remote Similarity	0.6752	NPC475301
Remote Similarity	0.6744	NPC198503
Remote Similarity	0.6742	NPC323752
Remote Similarity	0.6741	NPC475533
Remote Similarity	0.6729	NPC291609
Remote Similarity	0.6728	NPC10904
Remote Similarity	0.6727	NPC318068
Remote Similarity	0.6727	NPC328928
Remote Similarity	0.6725	NPC314222
Remote Similarity	0.6725	NPC196449
Remote Similarity	0.6719	NPC169402
Remote Similarity	0.6718	NPC194740
Remote Similarity	0.6716	NPC475315
Remote Similarity	0.6716	NPC324619
Remote Similarity	0.6706	NPC174672
Remote Similarity	0.6705	NPC174760
Remote Similarity	0.6702	NPC101312
Remote Similarity	0.6691	NPC173250
Remote Similarity	0.6691	NPC282346
Remote Similarity	0.668	NPC152768
Remote Similarity	0.668	NPC148183
Remote Similarity	0.6679	NPC129897
Remote Similarity	0.6679	NPC310618
Remote Similarity	0.6679	NPC168922
Remote Similarity	0.6667	NPC120513
Remote Similarity	0.6667	NPC287208
Remote Similarity	0.6654	NPC148889
Remote Similarity	0.6654	NPC1608
Remote Similarity	0.6654	NPC478141
Remote Similarity	0.6641	NPC150239
Remote Similarity	0.6641	NPC116238
Remote Similarity	0.664	NPC472284
Remote Similarity	0.664	NPC317572
Remote Similarity	0.6627	NPC264176
Remote Similarity	0.6613	NPC123395
Remote Similarity	0.6608	NPC478013
Remote Similarity	0.6607	NPC209981
Remote Similarity	0.6602	NPC236668
Remote Similarity	0.6593	NPC475844
Remote Similarity	0.658	NPC101350
Remote Similarity	0.6576	NPC146976
Remote Similarity	0.6575	NPC174758
Remote Similarity	0.6573	NPC478012
Remote Similarity	0.6569	NPC63971
Remote Similarity	0.6569	NPC91868
Remote Similarity	0.6565	NPC122436
Remote Similarity	0.6565	NPC322482
Remote Similarity	0.6564	NPC247803
Remote Similarity	0.6562	NPC308137
Remote Similarity	0.6562	NPC310211
Remote Similarity	0.6562	NPC118940
Remote Similarity	0.6561	NPC316403
Remote Similarity	0.656	NPC88923
Remote Similarity	0.656	NPC315634
Remote Similarity	0.656	NPC100734
Remote Similarity	0.6557	NPC107123
Remote Similarity	0.6552	NPC260909
Remote Similarity	0.6552	NPC60621
Remote Similarity	0.6543	NPC235685
Remote Similarity	0.6538	NPC168209
Remote Similarity	0.653	NPC253675
Remote Similarity	0.6527	NPC216612
Remote Similarity	0.6522	NPC133609
Remote Similarity	0.6519	NPC166722
Remote Similarity	0.6519	NPC315411
Remote Similarity	0.6515	NPC24370
Remote Similarity	0.6515	NPC319232
Remote Similarity	0.6514	NPC478010
Remote Similarity	0.6512	NPC477979
Remote Similarity	0.6511	NPC478045
Remote Similarity	0.6509	NPC270515
Remote Similarity	0.6507	NPC72905
Remote Similarity	0.6502	NPC314056
Remote Similarity	0.65	NPC284685
Remote Similarity	0.6493	NPC172222
Remote Similarity	0.6493	NPC22481
Remote Similarity	0.6493	NPC329631
Remote Similarity	0.6493	NPC141053
Remote Similarity	0.6491	NPC244536
Remote Similarity	0.6487	NPC53534
Remote Similarity	0.6486	NPC3207
Remote Similarity	0.6484	NPC15406
Remote Similarity	0.6481	NPC6786
Remote Similarity	0.6481	NPC15801
Remote Similarity	0.6475	NPC314882
Remote Similarity	0.6475	NPC208084
Remote Similarity	0.6473	NPC250448
Remote Similarity	0.6473	NPC74562
Remote Similarity	0.6473	NPC151781
Remote Similarity	0.6473	NPC316181
Remote Similarity	0.6468	NPC182222
Remote Similarity	0.6468	NPC57398
Remote Similarity	0.6468	NPC90875
Remote Similarity	0.6468	NPC39370
Remote Similarity	0.6464	NPC210434
Remote Similarity	0.6464	NPC175150
Remote Similarity	0.6464	NPC243633
Remote Similarity	0.6462	NPC313587
Remote Similarity	0.6462	NPC312645
Remote Similarity	0.6462	NPC137353
Remote Similarity	0.6462	NPC183537
Remote Similarity	0.6462	NPC315893
Remote Similarity	0.6462	NPC316110
Remote Similarity	0.6462	NPC67401
Remote Similarity	0.6462	NPC77878
Remote Similarity	0.6462	NPC305984
Remote Similarity	0.646	NPC124313
Remote Similarity	0.6458	NPC478011
Remote Similarity	0.6455	NPC233334
Remote Similarity	0.6455	NPC473186
Remote Similarity	0.6453	NPC470018
Remote Similarity	0.6447	NPC207283
Remote Similarity	0.6447	NPC84164
Remote Similarity	0.6444	NPC108342
Remote Similarity	0.6442	NPC24019
Remote Similarity	0.6442	NPC278525
Remote Similarity	0.6441	NPC478006
Remote Similarity	0.6439	NPC189079
Remote Similarity	0.6439	NPC65277
Remote Similarity	0.6437	NPC197141
Remote Similarity	0.6437	NPC46561
Remote Similarity	0.6437	NPC303658
Remote Similarity	0.6436	NPC314176
Remote Similarity	0.6423	NPC274982
Remote Similarity	0.6421	NPC315467
Remote Similarity	0.6421	NPC182907
Remote Similarity	0.6421	NPC227824
Remote Similarity	0.6421	NPC189903
Remote Similarity	0.6418	NPC191489
Remote Similarity	0.6418	NPC474688
Remote Similarity	0.6418	NPC185197
Remote Similarity	0.6416	NPC244543
Remote Similarity	0.6415	NPC179287
Remote Similarity	0.6415	NPC21638
Remote Similarity	0.6414	NPC195788
Remote Similarity	0.6414	NPC237901
Remote Similarity	0.641	NPC210296

Drug Structure

NPD5922 OpenBabel08211708292D 36 39 0 0 0 0 0 0 0 0999 V2000 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 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 -2.5000 0.8660 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 -1.5000 -0.8660 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 -0.5000 8.5388 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 -0.8660 2.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 8.5388 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 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 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 -3.0000 -0.0000 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 -0.0000 6.0000 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 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 7.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 4.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 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 0.8090 7.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 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 4.3301 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 2 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 14 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 26 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 33 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 27 35 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 31 35 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	501.16
ALogP	-1.7286
MLogP	2.89
XLogP	2.536
HDA	7
HBD	1
Rotatable Bonds	12
TPSA	130.79
RO5 Violation	0