NPASS drugs

Drug Information

Drug ID:	NPD1888
Drug Name:	Recilisib
Molecular Formula:	C16H13ClO4S
Canonical SMILES:	Clc1ccc(cc1)CS(=O)(=O)/C=C/c1ccc(cc1)C(=O)O
Standard InCHI:	InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+
Standard InCHIKey:	KBEKQQJUNVQLDZ-MDZDMXLPSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1888

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	207
0.1-0.2	1299
0.2-0.3	3516
0.3-0.4	10530
0.4-0.5	8680
0.5-0.6	6217
0.6-0.7	423
0.7-0.8	18
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	0.7815	NPC291426
Intermediate Similarity	0.775	NPC324786
Intermediate Similarity	0.7724	NPC216122
Intermediate Similarity	0.7607	NPC61944
Intermediate Similarity	0.7542	NPC253423
Intermediate Similarity	0.7541	NPC105899
Intermediate Similarity	0.7417	NPC217621
Intermediate Similarity	0.7377	NPC255676
Intermediate Similarity	0.736	NPC318327
Intermediate Similarity	0.7295	NPC25458
Intermediate Similarity	0.7295	NPC304873
Intermediate Similarity	0.7288	NPC261181
Intermediate Similarity	0.7188	NPC66208
Intermediate Similarity	0.7179	NPC62765
Intermediate Similarity	0.7049	NPC229242
Intermediate Similarity	0.7045	NPC158157
Intermediate Similarity	0.7016	NPC284477
Intermediate Similarity	0.7008	NPC249811
Remote Similarity	0.6992	NPC228435
Remote Similarity	0.6992	NPC203925
Remote Similarity	0.695	NPC473247
Remote Similarity	0.6935	NPC282895
Remote Similarity	0.6934	NPC474283
Remote Similarity	0.6894	NPC186933
Remote Similarity	0.6855	NPC118343
Remote Similarity	0.685	NPC269457
Remote Similarity	0.6838	NPC318107
Remote Similarity	0.6825	NPC329556
Remote Similarity	0.68	NPC70624
Remote Similarity	0.68	NPC42211
Remote Similarity	0.6794	NPC158282
Remote Similarity	0.6772	NPC249067
Remote Similarity	0.6746	NPC188895
Remote Similarity	0.6739	NPC269923
Remote Similarity	0.6739	NPC167323
Remote Similarity	0.6692	NPC85493
Remote Similarity	0.6692	NPC196673
Remote Similarity	0.6691	NPC475692
Remote Similarity	0.6667	NPC130398
Remote Similarity	0.6643	NPC85511
Remote Similarity	0.6643	NPC475691
Remote Similarity	0.6615	NPC141523
Remote Similarity	0.6615	NPC156648
Remote Similarity	0.6615	NPC211439
Remote Similarity	0.6591	NPC260818
Remote Similarity	0.6591	NPC476003
Remote Similarity	0.6591	NPC474057
Remote Similarity	0.6587	NPC325497
Remote Similarity	0.6571	NPC68167
Remote Similarity	0.6567	NPC153053
Remote Similarity	0.6562	NPC301943
Remote Similarity	0.6562	NPC474365
Remote Similarity	0.656	NPC276775
Remote Similarity	0.656	NPC92754
Remote Similarity	0.656	NPC289201
Remote Similarity	0.656	NPC249912
Remote Similarity	0.6557	NPC110704
Remote Similarity	0.6552	NPC30390
Remote Similarity	0.6541	NPC321852
Remote Similarity	0.6538	NPC187913
Remote Similarity	0.6522	NPC472708
Remote Similarity	0.6519	NPC476357
Remote Similarity	0.6508	NPC78701
Remote Similarity	0.6508	NPC225060
Remote Similarity	0.6508	NPC35448
Remote Similarity	0.6496	NPC160199
Remote Similarity	0.6496	NPC228318
Remote Similarity	0.6493	NPC128368
Remote Similarity	0.6479	NPC236189
Remote Similarity	0.6471	NPC322197
Remote Similarity	0.6466	NPC95126
Remote Similarity	0.6466	NPC116842
Remote Similarity	0.6466	NPC475002
Remote Similarity	0.6463	NPC76453
Remote Similarity	0.6458	NPC115797
Remote Similarity	0.6458	NPC51448
Remote Similarity	0.6457	NPC146351
Remote Similarity	0.6441	NPC285773
Remote Similarity	0.6439	NPC281604
Remote Similarity	0.6439	NPC17525
Remote Similarity	0.6434	NPC179468
Remote Similarity	0.6429	NPC165197
Remote Similarity	0.6429	NPC270654
Remote Similarity	0.6423	NPC128249
Remote Similarity	0.6418	NPC474314
Remote Similarity	0.6412	NPC95178
Remote Similarity	0.6412	NPC29989
Remote Similarity	0.6412	NPC184658
Remote Similarity	0.6412	NPC70843
Remote Similarity	0.6412	NPC69332
Remote Similarity	0.6408	NPC275145
Remote Similarity	0.64	NPC172925
Remote Similarity	0.6397	NPC306740
Remote Similarity	0.6397	NPC81808
Remote Similarity	0.6391	NPC88141
Remote Similarity	0.6385	NPC31786
Remote Similarity	0.6385	NPC329282
Remote Similarity	0.6385	NPC114594
Remote Similarity	0.6383	NPC198336
Remote Similarity	0.6383	NPC25168
Remote Similarity	0.6378	NPC160548
Remote Similarity	0.6378	NPC210529
Remote Similarity	0.6378	NPC175852
Remote Similarity	0.637	NPC272524
Remote Similarity	0.6364	NPC295664
Remote Similarity	0.6364	NPC34715
Remote Similarity	0.6364	NPC29883
Remote Similarity	0.6357	NPC233282
Remote Similarity	0.6343	NPC243355
Remote Similarity	0.6343	NPC133308
Remote Similarity	0.6343	NPC21162
Remote Similarity	0.6341	NPC274455
Remote Similarity	0.6341	NPC86670
Remote Similarity	0.6341	NPC70940
Remote Similarity	0.6338	NPC472703
Remote Similarity	0.6338	NPC297193
Remote Similarity	0.6338	NPC244351
Remote Similarity	0.6338	NPC283514
Remote Similarity	0.6336	NPC472919
Remote Similarity	0.6336	NPC209632
Remote Similarity	0.6331	NPC311091
Remote Similarity	0.6331	NPC471033
Remote Similarity	0.6327	NPC31539
Remote Similarity	0.6324	NPC211421
Remote Similarity	0.6324	NPC471721
Remote Similarity	0.6324	NPC474363
Remote Similarity	0.632	NPC34243
Remote Similarity	0.6319	NPC275576
Remote Similarity	0.6316	NPC17417
Remote Similarity	0.6316	NPC474364
Remote Similarity	0.6316	NPC10251
Remote Similarity	0.6316	NPC100551
Remote Similarity	0.6316	NPC86087
Remote Similarity	0.6316	NPC469636
Remote Similarity	0.6312	NPC472981
Remote Similarity	0.6311	NPC329064
Remote Similarity	0.6309	NPC472591
Remote Similarity	0.6308	NPC60679
Remote Similarity	0.6304	NPC212891
Remote Similarity	0.6296	NPC268388
Remote Similarity	0.6296	NPC186128
Remote Similarity	0.6296	NPC79496
Remote Similarity	0.6294	NPC472704
Remote Similarity	0.629	NPC119631
Remote Similarity	0.6288	NPC119271
Remote Similarity	0.6284	NPC11173
Remote Similarity	0.6279	NPC52472
Remote Similarity	0.6276	NPC169913
Remote Similarity	0.6269	NPC93084
Remote Similarity	0.6269	NPC196246
Remote Similarity	0.6269	NPC251854
Remote Similarity	0.6269	NPC214067
Remote Similarity	0.626	NPC472221
Remote Similarity	0.626	NPC269644
Remote Similarity	0.626	NPC472222
Remote Similarity	0.626	NPC9822
Remote Similarity	0.6259	NPC240664
Remote Similarity	0.6259	NPC469574
Remote Similarity	0.625	NPC117794
Remote Similarity	0.625	NPC164014
Remote Similarity	0.625	NPC44546
Remote Similarity	0.625	NPC93287
Remote Similarity	0.6241	NPC56493
Remote Similarity	0.6241	NPC226699
Remote Similarity	0.6241	NPC470585
Remote Similarity	0.6232	NPC100353
Remote Similarity	0.6232	NPC161304
Remote Similarity	0.6231	NPC45613
Remote Similarity	0.623	NPC322387
Remote Similarity	0.6224	NPC91478
Remote Similarity	0.6222	NPC313981
Remote Similarity	0.6222	NPC305912
Remote Similarity	0.6222	NPC1082
Remote Similarity	0.6214	NPC249435
Remote Similarity	0.6214	NPC474890
Remote Similarity	0.6214	NPC161943
Remote Similarity	0.6214	NPC328694
Remote Similarity	0.6214	NPC273282
Remote Similarity	0.6212	NPC13495
Remote Similarity	0.6212	NPC134120
Remote Similarity	0.6207	NPC472592
Remote Similarity	0.6207	NPC287473
Remote Similarity	0.6207	NPC470765
Remote Similarity	0.6207	NPC4164
Remote Similarity	0.6204	NPC307651
Remote Similarity	0.6204	NPC98543
Remote Similarity	0.6204	NPC237366
Remote Similarity	0.6202	NPC275104
Remote Similarity	0.6202	NPC245561
Remote Similarity	0.6197	NPC216216
Remote Similarity	0.6197	NPC248363
Remote Similarity	0.6194	NPC182475
Remote Similarity	0.6194	NPC99846
Remote Similarity	0.6194	NPC224584
Remote Similarity	0.6194	NPC269023
Remote Similarity	0.619	NPC95537
Remote Similarity	0.619	NPC48248
Remote Similarity	0.619	NPC2596
Remote Similarity	0.6187	NPC128825
Remote Similarity	0.6187	NPC83718

Drug Structure

NPD1888 OpenBabel08211701392D 23 24 0 0 0 0 0 0 0 0999 V2000 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 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 1.7321 3.0000 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 -1.0000 -0.0000 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 -2.5000 0.8660 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 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 3.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 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 0.0000 -1.0000 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 -7.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 2 0 0 0 0 2 6 2 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 13 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 23 1 0 0 0 0 20 22 2 0 0 0 0 21 22 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	336.02
ALogP	0.0377
MLogP	2.56
XLogP	4.839
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	79.82
RO5 Violation	0