NPASS drugs

Drug Information

Drug ID:	NPD1545
Drug Name:	A-252444.0
Molecular Formula:	C15H12N2OS2
Canonical SMILES:	Cc1ccc(cc1)Sc1cncc2c1cc(s2)C(=O)N
Standard InCHI:	InChI=1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
Standard InCHIKey:	QQGWEXFLMJGCAL-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1545

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	425
0.1-0.2	5754
0.2-0.3	11744
0.3-0.4	9369
0.4-0.5	1935
0.5-0.6	1344
0.6-0.7	316
0.7-0.8	3
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	0.7062	NPC91895
Intermediate Similarity	0.7055	NPC65408
Intermediate Similarity	0.7019	NPC330326
Remote Similarity	0.6989	NPC103119
Remote Similarity	0.6964	NPC467188
Remote Similarity	0.6959	NPC70406
Remote Similarity	0.6954	NPC80681
Remote Similarity	0.6919	NPC251391
Remote Similarity	0.6901	NPC313889
Remote Similarity	0.6901	NPC473878
Remote Similarity	0.6882	NPC100726
Remote Similarity	0.6882	NPC105811
Remote Similarity	0.686	NPC472260
Remote Similarity	0.6848	NPC191415
Remote Similarity	0.6842	NPC123906
Remote Similarity	0.6836	NPC265100
Remote Similarity	0.6809	NPC255909
Remote Similarity	0.6793	NPC164228
Remote Similarity	0.677	NPC471589
Remote Similarity	0.6761	NPC293487
Remote Similarity	0.676	NPC114637
Remote Similarity	0.6742	NPC478182
Remote Similarity	0.6742	NPC478184
Remote Similarity	0.672	NPC102755
Remote Similarity	0.6705	NPC471655
Remote Similarity	0.6701	NPC143325
Remote Similarity	0.6686	NPC209362
Remote Similarity	0.6685	NPC284775
Remote Similarity	0.6685	NPC242116
Remote Similarity	0.6667	NPC56233
Remote Similarity	0.6667	NPC469529
Remote Similarity	0.6667	NPC91958
Remote Similarity	0.6667	NPC217021
Remote Similarity	0.6667	NPC470679
Remote Similarity	0.665	NPC106757
Remote Similarity	0.6647	NPC102664
Remote Similarity	0.6629	NPC470680
Remote Similarity	0.6629	NPC161108
Remote Similarity	0.6629	NPC100104
Remote Similarity	0.6616	NPC138562
Remote Similarity	0.6611	NPC42372
Remote Similarity	0.6595	NPC237188
Remote Similarity	0.6595	NPC157583
Remote Similarity	0.6592	NPC478185
Remote Similarity	0.6591	NPC229055
Remote Similarity	0.6583	NPC88115
Remote Similarity	0.6576	NPC293216
Remote Similarity	0.6575	NPC478183
Remote Similarity	0.6573	NPC474492
Remote Similarity	0.6564	NPC272483
Remote Similarity	0.6562	NPC476460
Remote Similarity	0.6561	NPC143603
Remote Similarity	0.6554	NPC74357
Remote Similarity	0.6541	NPC48564
Remote Similarity	0.6541	NPC182570
Remote Similarity	0.6541	NPC265605
Remote Similarity	0.6538	NPC70949
Remote Similarity	0.6524	NPC73994
Remote Similarity	0.6522	NPC27740
Remote Similarity	0.6517	NPC213914
Remote Similarity	0.6508	NPC477003
Remote Similarity	0.6503	NPC32534
Remote Similarity	0.6495	NPC326422
Remote Similarity	0.6492	NPC474259
Remote Similarity	0.6492	NPC23476
Remote Similarity	0.6492	NPC477415
Remote Similarity	0.6485	NPC282398
Remote Similarity	0.6477	NPC216713
Remote Similarity	0.6477	NPC470823
Remote Similarity	0.6471	NPC27802
Remote Similarity	0.6463	NPC313823
Remote Similarity	0.6463	NPC89490
Remote Similarity	0.6462	NPC294693
Remote Similarity	0.645	NPC317701
Remote Similarity	0.6441	NPC200214
Remote Similarity	0.6425	NPC469897
Remote Similarity	0.6425	NPC268966
Remote Similarity	0.6424	NPC329896
Remote Similarity	0.6424	NPC475090
Remote Similarity	0.6424	NPC475105
Remote Similarity	0.642	NPC476322
Remote Similarity	0.6407	NPC322488
Remote Similarity	0.6402	NPC470677
Remote Similarity	0.64	NPC201380
Remote Similarity	0.64	NPC179787
Remote Similarity	0.64	NPC471957
Remote Similarity	0.6398	NPC139763
Remote Similarity	0.6383	NPC12649
Remote Similarity	0.638	NPC245244
Remote Similarity	0.638	NPC166424
Remote Similarity	0.638	NPC146373
Remote Similarity	0.6379	NPC285731
Remote Similarity	0.6364	NPC321911
Remote Similarity	0.6364	NPC151635
Remote Similarity	0.6359	NPC216550
Remote Similarity	0.6358	NPC290094
Remote Similarity	0.6358	NPC320863
Remote Similarity	0.6358	NPC46358
Remote Similarity	0.6358	NPC190296
Remote Similarity	0.6354	NPC469359
Remote Similarity	0.6353	NPC114310
Remote Similarity	0.6349	NPC24864
Remote Similarity	0.6347	NPC101165
Remote Similarity	0.6347	NPC256893
Remote Similarity	0.6343	NPC63545
Remote Similarity	0.6341	NPC135488
Remote Similarity	0.6339	NPC233380
Remote Similarity	0.6332	NPC237414
Remote Similarity	0.633	NPC83774
Remote Similarity	0.6327	NPC304203
Remote Similarity	0.6325	NPC476131
Remote Similarity	0.6322	NPC230085
Remote Similarity	0.6322	NPC159630
Remote Similarity	0.6313	NPC167710
Remote Similarity	0.6307	NPC469811
Remote Similarity	0.6307	NPC470111
Remote Similarity	0.6304	NPC41717
Remote Similarity	0.6304	NPC475920
Remote Similarity	0.6303	NPC471311
Remote Similarity	0.6303	NPC471313
Remote Similarity	0.6302	NPC133003
Remote Similarity	0.6302	NPC308931
Remote Similarity	0.6302	NPC99939
Remote Similarity	0.6296	NPC329825
Remote Similarity	0.6296	NPC11126
Remote Similarity	0.6296	NPC248462
Remote Similarity	0.6292	NPC470233
Remote Similarity	0.629	NPC262338
Remote Similarity	0.6289	NPC240136
Remote Similarity	0.6289	NPC297486
Remote Similarity	0.6289	NPC471402
Remote Similarity	0.6287	NPC69914
Remote Similarity	0.6286	NPC470440
Remote Similarity	0.6286	NPC314372
Remote Similarity	0.6284	NPC274981
Remote Similarity	0.6283	NPC470205
Remote Similarity	0.6275	NPC76540
Remote Similarity	0.6269	NPC135601
Remote Similarity	0.6269	NPC17273
Remote Similarity	0.6269	NPC141612
Remote Similarity	0.6269	NPC118084
Remote Similarity	0.6263	NPC61011
Remote Similarity	0.6257	NPC314102
Remote Similarity	0.6257	NPC251722
Remote Similarity	0.6257	NPC107287
Remote Similarity	0.6257	NPC84911
Remote Similarity	0.6256	NPC324091
Remote Similarity	0.625	NPC478186
Remote Similarity	0.625	NPC324611
Remote Similarity	0.625	NPC471322
Remote Similarity	0.625	NPC81535
Remote Similarity	0.625	NPC467063
Remote Similarity	0.625	NPC21429
Remote Similarity	0.6244	NPC225622
Remote Similarity	0.6244	NPC221726
Remote Similarity	0.6244	NPC477414
Remote Similarity	0.6243	NPC238499
Remote Similarity	0.6243	NPC236711
Remote Similarity	0.6243	NPC248454
Remote Similarity	0.6242	NPC202957
Remote Similarity	0.6242	NPC169625
Remote Similarity	0.6242	NPC473901
Remote Similarity	0.6238	NPC173344
Remote Similarity	0.6235	NPC291517
Remote Similarity	0.6215	NPC112741
Remote Similarity	0.6211	NPC164340
Remote Similarity	0.6209	NPC149014
Remote Similarity	0.6207	NPC88121
Remote Similarity	0.62	NPC474916
Remote Similarity	0.6199	NPC29886
Remote Similarity	0.6199	NPC261195
Remote Similarity	0.6199	NPC96102
Remote Similarity	0.6196	NPC56856
Remote Similarity	0.6193	NPC167400
Remote Similarity	0.6193	NPC159856
Remote Similarity	0.6188	NPC469308
Remote Similarity	0.6186	NPC62749
Remote Similarity	0.6185	NPC73767
Remote Similarity	0.6185	NPC110126
Remote Similarity	0.6181	NPC79356
Remote Similarity	0.6181	NPC102592
Remote Similarity	0.6178	NPC477042
Remote Similarity	0.6169	NPC474767
Remote Similarity	0.6168	NPC287895
Remote Similarity	0.6167	NPC325903
Remote Similarity	0.6166	NPC110158
Remote Similarity	0.6166	NPC46895
Remote Similarity	0.6166	NPC228835
Remote Similarity	0.6163	NPC472288
Remote Similarity	0.6163	NPC105127
Remote Similarity	0.6158	NPC240088
Remote Similarity	0.6158	NPC473380
Remote Similarity	0.6158	NPC57398
Remote Similarity	0.6158	NPC288838
Remote Similarity	0.6154	NPC82295
Remote Similarity	0.6154	NPC76982
Remote Similarity	0.6154	NPC238242
Remote Similarity	0.615	NPC471943
Remote Similarity	0.615	NPC106824
Remote Similarity	0.615	NPC77022

Drug Structure

NPD1545 OpenBabel08211701082D 22 24 0 0 0 0 0 0 0 0999 V2000 6.8053 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -0.6691 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 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 2.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -0.1691 0.0000 S 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 1.4067 2.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 3.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 17 2 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005186
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	300.04
ALogP	1.1884
MLogP	2.56
XLogP	3.017
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	109.52
RO5 Violation	0