NPASS drugs

Drug Information

Drug ID:	NPD4851
Drug Name:
Molecular Formula:	C22H16N4O2S
Canonical SMILES:	N#Cc1ccc(cc1)Cc1cc(c2n1cccc2)C(=O)C(=O)Nc1snc(c1)C
Standard InCHI:	InChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-12-17(26-9-3-2-4-19(18)26)11-15-5-7-16(13-23)8-6-15/h2-10,12H,11H2,1H3,(H,24,28)
Standard InCHIKey:	IZZYUABKZYIINT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4851

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	519
0.1-0.2	5485
0.2-0.3	14693
0.3-0.4	6678
0.4-0.5	1388
0.5-0.6	1572
0.6-0.7	521
0.7-0.8	34
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	0.791	NPC476460
Intermediate Similarity	0.7837	NPC317701
Intermediate Similarity	0.77	NPC477003
Intermediate Similarity	0.7573	NPC304203
Intermediate Similarity	0.7488	NPC326422
Intermediate Similarity	0.745	NPC284775
Intermediate Similarity	0.7299	NPC167710
Intermediate Similarity	0.7264	NPC469529
Intermediate Similarity	0.726	NPC324091
Intermediate Similarity	0.7255	NPC191415
Intermediate Similarity	0.7233	NPC133003
Intermediate Similarity	0.723	NPC477004
Intermediate Similarity	0.715	NPC99939
Intermediate Similarity	0.715	NPC308931
Intermediate Similarity	0.7143	NPC88115
Intermediate Similarity	0.7129	NPC103119
Intermediate Similarity	0.7122	NPC73994
Intermediate Similarity	0.7114	NPC471943
Intermediate Similarity	0.7109	NPC216550
Intermediate Similarity	0.71	NPC114637
Intermediate Similarity	0.7089	NPC128244
Intermediate Similarity	0.7077	NPC251391
Intermediate Similarity	0.7059	NPC151635
Intermediate Similarity	0.7051	NPC106757
Intermediate Similarity	0.7048	NPC473666
Intermediate Similarity	0.7048	NPC255909
Intermediate Similarity	0.7045	NPC116555
Intermediate Similarity	0.7026	NPC472260
Intermediate Similarity	0.7026	NPC217021
Intermediate Similarity	0.7026	NPC70406
Intermediate Similarity	0.7026	NPC470679
Intermediate Similarity	0.7024	NPC157583
Intermediate Similarity	0.7024	NPC83774
Intermediate Similarity	0.7	NPC265100
Remote Similarity	0.6985	NPC100104
Remote Similarity	0.6985	NPC470680
Remote Similarity	0.698	NPC70949
Remote Similarity	0.6974	NPC473878
Remote Similarity	0.6971	NPC102755
Remote Similarity	0.6961	NPC252572
Remote Similarity	0.6957	NPC61011
Remote Similarity	0.6947	NPC267811
Remote Similarity	0.6942	NPC237188
Remote Similarity	0.6941	NPC138562
Remote Similarity	0.6938	NPC467063
Remote Similarity	0.6935	NPC474492
Remote Similarity	0.693	NPC102592
Remote Similarity	0.693	NPC79356
Remote Similarity	0.6923	NPC123906
Remote Similarity	0.6898	NPC227582
Remote Similarity	0.689	NPC470205
Remote Similarity	0.6888	NPC313889
Remote Similarity	0.6881	NPC121327
Remote Similarity	0.6878	NPC161861
Remote Similarity	0.6872	NPC105811
Remote Similarity	0.6866	NPC34837
Remote Similarity	0.6857	NPC46895
Remote Similarity	0.6856	NPC467188
Remote Similarity	0.6849	NPC178664
Remote Similarity	0.6847	NPC56233
Remote Similarity	0.6844	NPC473218
Remote Similarity	0.6844	NPC470702
Remote Similarity	0.684	NPC229893
Remote Similarity	0.6835	NPC74413
Remote Similarity	0.6835	NPC237414
Remote Similarity	0.6818	NPC143977
Remote Similarity	0.6814	NPC470703
Remote Similarity	0.681	NPC117027
Remote Similarity	0.6804	NPC252338
Remote Similarity	0.6798	NPC42372
Remote Similarity	0.6798	NPC115232
Remote Similarity	0.6798	NPC233380
Remote Similarity	0.6794	NPC477042
Remote Similarity	0.6792	NPC135601
Remote Similarity	0.6792	NPC17273
Remote Similarity	0.6792	NPC141612
Remote Similarity	0.6791	NPC272458
Remote Similarity	0.6782	NPC242116
Remote Similarity	0.677	NPC477413
Remote Similarity	0.6767	NPC476817
Remote Similarity	0.6766	NPC80681
Remote Similarity	0.6763	NPC293216
Remote Similarity	0.6758	NPC81535
Remote Similarity	0.6749	NPC478182
Remote Similarity	0.6749	NPC478184
Remote Similarity	0.6742	NPC260900
Remote Similarity	0.673	NPC270834
Remote Similarity	0.6726	NPC472064
Remote Similarity	0.6712	NPC131887
Remote Similarity	0.6701	NPC100726
Remote Similarity	0.67	NPC209362
Remote Similarity	0.6698	NPC21429
Remote Similarity	0.6682	NPC153123
Remote Similarity	0.6682	NPC201266
Remote Similarity	0.6682	NPC220797
Remote Similarity	0.6682	NPC17059
Remote Similarity	0.6682	NPC268744
Remote Similarity	0.6682	NPC474318
Remote Similarity	0.6682	NPC475914
Remote Similarity	0.6667	NPC11126
Remote Similarity	0.6652	NPC312942
Remote Similarity	0.6652	NPC13456
Remote Similarity	0.6652	NPC166209
Remote Similarity	0.6652	NPC77241
Remote Similarity	0.6652	NPC327095
Remote Similarity	0.6652	NPC269203
Remote Similarity	0.6651	NPC321708
Remote Similarity	0.6636	NPC474916
Remote Similarity	0.6636	NPC47190
Remote Similarity	0.6635	NPC40530
Remote Similarity	0.6635	NPC16659
Remote Similarity	0.6635	NPC314281
Remote Similarity	0.6634	NPC213914
Remote Similarity	0.6624	NPC40455
Remote Similarity	0.6623	NPC471193
Remote Similarity	0.6623	NPC153980
Remote Similarity	0.6623	NPC6865
Remote Similarity	0.6623	NPC471194
Remote Similarity	0.662	NPC228835
Remote Similarity	0.6618	NPC214106
Remote Similarity	0.6618	NPC91895
Remote Similarity	0.6617	NPC229055
Remote Similarity	0.6609	NPC470732
Remote Similarity	0.6609	NPC470731
Remote Similarity	0.6607	NPC472259
Remote Similarity	0.6606	NPC474767
Remote Similarity	0.6604	NPC470677
Remote Similarity	0.6601	NPC293487
Remote Similarity	0.6596	NPC19170
Remote Similarity	0.6592	NPC472069
Remote Similarity	0.6592	NPC472062
Remote Similarity	0.6592	NPC472063
Remote Similarity	0.6588	NPC265710
Remote Similarity	0.6588	NPC248462
Remote Similarity	0.6585	NPC271797
Remote Similarity	0.6585	NPC274981
Remote Similarity	0.6585	NPC21174
Remote Similarity	0.6584	NPC74357
Remote Similarity	0.658	NPC65408
Remote Similarity	0.6579	NPC72956
Remote Similarity	0.6578	NPC472065
Remote Similarity	0.6575	NPC294693
Remote Similarity	0.6569	NPC267078
Remote Similarity	0.6569	NPC935
Remote Similarity	0.6567	NPC14686
Remote Similarity	0.6567	NPC276657
Remote Similarity	0.6561	NPC67288
Remote Similarity	0.6558	NPC94752
Remote Similarity	0.6557	NPC164228
Remote Similarity	0.655	NPC110182
Remote Similarity	0.6545	NPC472116
Remote Similarity	0.6545	NPC472293
Remote Similarity	0.6544	NPC268966
Remote Similarity	0.6544	NPC154339
Remote Similarity	0.6542	NPC474357
Remote Similarity	0.654	NPC240088
Remote Similarity	0.654	NPC64436
Remote Similarity	0.654	NPC473380
Remote Similarity	0.6537	NPC322064
Remote Similarity	0.6537	NPC36405
Remote Similarity	0.6532	NPC284338
Remote Similarity	0.653	NPC267343
Remote Similarity	0.653	NPC472210
Remote Similarity	0.653	NPC81802
Remote Similarity	0.653	NPC247735
Remote Similarity	0.653	NPC269886
Remote Similarity	0.653	NPC472295
Remote Similarity	0.6527	NPC470323
Remote Similarity	0.6524	NPC269270
Remote Similarity	0.6522	NPC478183
Remote Similarity	0.6516	NPC106824
Remote Similarity	0.6513	NPC297862
Remote Similarity	0.6509	NPC27041
Remote Similarity	0.6509	NPC472285
Remote Similarity	0.6507	NPC82370
Remote Similarity	0.6505	NPC317105
Remote Similarity	0.6502	NPC101350
Remote Similarity	0.65	NPC207686
Remote Similarity	0.65	NPC202812
Remote Similarity	0.65	NPC157828
Remote Similarity	0.65	NPC195239
Remote Similarity	0.6486	NPC195457
Remote Similarity	0.6485	NPC281094
Remote Similarity	0.6484	NPC472292
Remote Similarity	0.6479	NPC91179
Remote Similarity	0.6473	NPC471944
Remote Similarity	0.6471	NPC11445
Remote Similarity	0.6471	NPC292361
Remote Similarity	0.6468	NPC53947
Remote Similarity	0.6468	NPC471655
Remote Similarity	0.6466	NPC471192
Remote Similarity	0.6462	NPC84827
Remote Similarity	0.6462	NPC145885
Remote Similarity	0.6462	NPC14113
Remote Similarity	0.6461	NPC235685
Remote Similarity	0.6459	NPC32534
Remote Similarity	0.6457	NPC472296
Remote Similarity	0.6457	NPC472297
Remote Similarity	0.6456	NPC478185
Remote Similarity	0.6456	NPC194881

Drug Structure

NPD4851 OpenBabel08211706322D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.3479 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 -0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 1.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0425 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6824 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 2.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 2.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 2.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3078 1.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 1.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 0.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 2.9190 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 -0.9479 2.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 9 2 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 3 0 0 0 0 14 25 2 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015309
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.10
ALogP	0.5006
MLogP	3.11
XLogP	4.84
HDA	6
HBD	1
Rotatable Bonds	7
TPSA	115.5
RO5 Violation	0