NPASS drugs

Drug Information

Drug ID:	NPD7661
Drug Name:
Molecular Formula:	C32H28FN4O4S
Canonical SMILES:	CC(=O)OC[n+]1cccc(c1)[C@H]1SCc2n1ccc2C(=O)c1cn(c2c1ccc(c2)c1ccc(cc1)F)C(=O)N(C)C
Standard InCHI:	InChI=1S/C32H28FN4O4S/c1-20(38)41-19-35-13-4-5-23(16-35)31-36-14-12-26(29(36)18-42-31)30(39)27-17-37(32(40)34(2)3)28-15-22(8-11-25(27)28)21-6-9-24(33)10-7-21/h4-17,31H,18-19H2,1-3H3/q+1/t31-/m1/s1
Standard InCHIKey:	QWJUQXUPQOVZHR-WJOKGBTCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7661

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	409
0.1-0.2	3204
0.2-0.3	12615
0.3-0.4	10827
0.4-0.5	1539
0.5-0.6	1678
0.6-0.7	592
0.7-0.8	26
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	0.7713	NPC253987
Intermediate Similarity	0.7489	NPC19170
Intermediate Similarity	0.7419	NPC317701
Intermediate Similarity	0.7406	NPC304203
Intermediate Similarity	0.7393	NPC476460
Intermediate Similarity	0.7391	NPC297862
Intermediate Similarity	0.7277	NPC114637
Intermediate Similarity	0.7243	NPC326422
Intermediate Similarity	0.7217	NPC255909
Intermediate Similarity	0.7123	NPC135601
Intermediate Similarity	0.7123	NPC141612
Intermediate Similarity	0.7123	NPC17273
Intermediate Similarity	0.7115	NPC284775
Intermediate Similarity	0.7109	NPC477003
Intermediate Similarity	0.7105	NPC267811
Intermediate Similarity	0.71	NPC327095
Intermediate Similarity	0.71	NPC312942
Intermediate Similarity	0.7069	NPC40455
Intermediate Similarity	0.7069	NPC476817
Intermediate Similarity	0.7056	NPC103119
Intermediate Similarity	0.7054	NPC116555
Intermediate Similarity	0.7046	NPC63279
Intermediate Similarity	0.7039	NPC91895
Intermediate Similarity	0.7032	NPC474916
Intermediate Similarity	0.7019	NPC469529
Intermediate Similarity	0.7017	NPC297642
Remote Similarity	0.6987	NPC470732
Remote Similarity	0.6987	NPC470731
Remote Similarity	0.6967	NPC73994
Remote Similarity	0.6961	NPC242116
Remote Similarity	0.6941	NPC128244
Remote Similarity	0.6923	NPC81535
Remote Similarity	0.6916	NPC308931
Remote Similarity	0.6916	NPC99939
Remote Similarity	0.6898	NPC473666
Remote Similarity	0.6892	NPC121327
Remote Similarity	0.6881	NPC471386
Remote Similarity	0.6872	NPC157583
Remote Similarity	0.6872	NPC237188
Remote Similarity	0.6866	NPC324091
Remote Similarity	0.6864	NPC102592
Remote Similarity	0.6864	NPC79356
Remote Similarity	0.6854	NPC191415
Remote Similarity	0.6847	NPC74413
Remote Similarity	0.6845	NPC265100
Remote Similarity	0.6845	NPC478182
Remote Similarity	0.6844	NPC88115
Remote Similarity	0.6837	NPC133003
Remote Similarity	0.6833	NPC167710
Remote Similarity	0.683	NPC143977
Remote Similarity	0.683	NPC106757
Remote Similarity	0.6827	NPC70949
Remote Similarity	0.6822	NPC470205
Remote Similarity	0.6796	NPC478185
Remote Similarity	0.6792	NPC83774
Remote Similarity	0.6792	NPC165743
Remote Similarity	0.6787	NPC472116
Remote Similarity	0.6784	NPC243850
Remote Similarity	0.6779	NPC56233
Remote Similarity	0.6778	NPC116622
Remote Similarity	0.6777	NPC293216
Remote Similarity	0.6767	NPC36405
Remote Similarity	0.6759	NPC282103
Remote Similarity	0.6756	NPC260900
Remote Similarity	0.675	NPC475969
Remote Similarity	0.675	NPC475859
Remote Similarity	0.675	NPC474877
Remote Similarity	0.6744	NPC117027
Remote Similarity	0.6729	NPC61011
Remote Similarity	0.6727	NPC216550
Remote Similarity	0.6727	NPC272458
Remote Similarity	0.6722	NPC935
Remote Similarity	0.6722	NPC267078
Remote Similarity	0.6714	NPC471943
Remote Similarity	0.6713	NPC46895
Remote Similarity	0.6713	NPC21429
Remote Similarity	0.6713	NPC467063
Remote Similarity	0.671	NPC470702
Remote Similarity	0.671	NPC473218
Remote Similarity	0.6709	NPC229893
Remote Similarity	0.6708	NPC470729
Remote Similarity	0.6708	NPC477176
Remote Similarity	0.6708	NPC470730
Remote Similarity	0.6708	NPC477175
Remote Similarity	0.6699	NPC293487
Remote Similarity	0.6696	NPC477004
Remote Similarity	0.6694	NPC474357
Remote Similarity	0.6683	NPC478184
Remote Similarity	0.6682	NPC12649
Remote Similarity	0.6682	NPC227582
Remote Similarity	0.6682	NPC473763
Remote Similarity	0.6682	NPC117244
Remote Similarity	0.6681	NPC470703
Remote Similarity	0.668	NPC477177
Remote Similarity	0.6667	NPC252338
Remote Similarity	0.6667	NPC102755
Remote Similarity	0.6667	NPC294693
Remote Similarity	0.6653	NPC478029
Remote Similarity	0.6652	NPC474412
Remote Similarity	0.6652	NPC478158
Remote Similarity	0.6652	NPC67288
Remote Similarity	0.6652	NPC478157
Remote Similarity	0.6651	NPC42372
Remote Similarity	0.6639	NPC478028
Remote Similarity	0.6638	NPC31385
Remote Similarity	0.6638	NPC477065
Remote Similarity	0.6638	NPC75726
Remote Similarity	0.6638	NPC153980
Remote Similarity	0.6638	NPC6865
Remote Similarity	0.6638	NPC110602
Remote Similarity	0.6636	NPC64436
Remote Similarity	0.662	NPC470677
Remote Similarity	0.6619	NPC478183
Remote Similarity	0.6618	NPC217021
Remote Similarity	0.6618	NPC470679
Remote Similarity	0.6612	NPC470323
Remote Similarity	0.6606	NPC138370
Remote Similarity	0.6598	NPC56109
Remote Similarity	0.6598	NPC191382
Remote Similarity	0.6595	NPC82370
Remote Similarity	0.6595	NPC72956
Remote Similarity	0.6591	NPC321708
Remote Similarity	0.658	NPC162860
Remote Similarity	0.6578	NPC34837
Remote Similarity	0.6574	NPC16659
Remote Similarity	0.6567	NPC318299
Remote Similarity	0.6565	NPC54420
Remote Similarity	0.6557	NPC32534
Remote Similarity	0.6556	NPC476491
Remote Similarity	0.6553	NPC471192
Remote Similarity	0.6545	NPC285343
Remote Similarity	0.6542	NPC469938
Remote Similarity	0.6538	NPC317752
Remote Similarity	0.6537	NPC472260
Remote Similarity	0.6537	NPC70406
Remote Similarity	0.6535	NPC193761
Remote Similarity	0.6528	NPC265710
Remote Similarity	0.6528	NPC248462
Remote Similarity	0.6527	NPC155444
Remote Similarity	0.6522	NPC238457
Remote Similarity	0.6505	NPC200743
Remote Similarity	0.6505	NPC200214
Remote Similarity	0.6498	NPC24864
Remote Similarity	0.6496	NPC471194
Remote Similarity	0.6496	NPC471193
Remote Similarity	0.6496	NPC75634
Remote Similarity	0.6496	NPC153400
Remote Similarity	0.6492	NPC472207
Remote Similarity	0.649	NPC220852
Remote Similarity	0.649	NPC216643
Remote Similarity	0.6489	NPC472293
Remote Similarity	0.6485	NPC474896
Remote Similarity	0.6484	NPC472119
Remote Similarity	0.6481	NPC473380
Remote Similarity	0.6481	NPC240088
Remote Similarity	0.6478	NPC473376
Remote Similarity	0.6476	NPC201266
Remote Similarity	0.6476	NPC268744
Remote Similarity	0.6476	NPC237414
Remote Similarity	0.6476	NPC474318
Remote Similarity	0.6476	NPC153123
Remote Similarity	0.6476	NPC220797
Remote Similarity	0.6476	NPC475914
Remote Similarity	0.6475	NPC315062
Remote Similarity	0.6468	NPC54744
Remote Similarity	0.6466	NPC266249
Remote Similarity	0.6463	NPC57398
Remote Similarity	0.6463	NPC316411
Remote Similarity	0.6459	NPC80681
Remote Similarity	0.6458	NPC31097
Remote Similarity	0.6455	NPC476341
Remote Similarity	0.6452	NPC101350
Remote Similarity	0.6447	NPC166209
Remote Similarity	0.6447	NPC13456
Remote Similarity	0.6447	NPC269203
Remote Similarity	0.6447	NPC77241
Remote Similarity	0.6444	NPC272174
Remote Similarity	0.6435	NPC476252
Remote Similarity	0.6435	NPC138562
Remote Similarity	0.6435	NPC151635
Remote Similarity	0.6432	NPC131887
Remote Similarity	0.6432	NPC476143
Remote Similarity	0.6429	NPC477714
Remote Similarity	0.6429	NPC281049
Remote Similarity	0.6429	NPC47190
Remote Similarity	0.6426	NPC477413
Remote Similarity	0.6425	NPC281094
Remote Similarity	0.6422	NPC88110
Remote Similarity	0.6419	NPC161861
Remote Similarity	0.6413	NPC154339
Remote Similarity	0.6411	NPC28945
Remote Similarity	0.6411	NPC235685
Remote Similarity	0.641	NPC123839
Remote Similarity	0.6408	NPC40070
Remote Similarity	0.6408	NPC267853
Remote Similarity	0.6408	NPC473878
Remote Similarity	0.6407	NPC327592
Remote Similarity	0.6406	NPC28848
Remote Similarity	0.6406	NPC14325
Remote Similarity	0.6404	NPC472297

Drug Structure

NPD7661 OpenBabel08211712032D 42 47 0 0 1 0 0 0 0 0999 V2000 -4.6828 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -2.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 -3.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -2.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5922 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4582 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4582 3.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3242 2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -3.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -0.6520 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 -3.0866 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5922 2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3242 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 0.4307 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 3.2728 0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3214 -1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1903 3.9307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 -2.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 -2.2565 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 -0.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 -1.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 1.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -1.0976 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 1 20 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 21 2 0 0 0 0 7 10 2 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 35 2 0 0 0 0 14 36 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 27 2 0 0 0 0 17 37 1 0 0 0 0 18 29 1 0 0 0 0 18 42 1 0 0 0 0 19 35 1 0 0 0 0 19 41 1 0 0 0 0 20 38 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 37 1 0 0 0 0 29 36 1 0 0 0 0 30 39 2 0 0 0 0 31 23 1 1 0 0 0 31 36 1 0 0 0 0 31 42 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 32 40 2 0 0 0 0 M CHG 1 35 1 M END $$$$

External Identifiers

TTD	DIB005245
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9830503
ChEBI
CAS Number

Drug Properties

Molecular Weight	583.18
ALogP	-0.9792
MLogP	3.88
XLogP	5.962
HDA	7
HBD	0
Rotatable Bonds	13
TPSA	102.72
RO5 Violation	1