NPASS drugs

Drug Information

Drug ID:	NPD5277
Drug Name:	Salirasib
Molecular Formula:	C22H30O2S
Canonical SMILES:	C/C(=CCSc1ccccc1C(=O)O)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+
Standard InCHIKey:	WUILNKCFCLNXOK-CFBAGHHKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5277

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	137
0.1-0.2	1033
0.2-0.3	3022
0.3-0.4	8968
0.4-0.5	9508
0.5-0.6	7134
0.6-0.7	997
0.7-0.8	88
0.8-0.85	3
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	0.8131	NPC253423
Intermediate Similarity	0.8077	NPC62765
Intermediate Similarity	0.8056	NPC229242
Intermediate Similarity	0.7982	NPC217621
Intermediate Similarity	0.787	NPC61944
Intermediate Similarity	0.7838	NPC304873
Intermediate Similarity	0.7838	NPC25458
Intermediate Similarity	0.7692	NPC318107
Intermediate Similarity	0.7679	NPC284477
Intermediate Similarity	0.7658	NPC228435
Intermediate Similarity	0.7658	NPC325497
Intermediate Similarity	0.7652	NPC249811
Intermediate Similarity	0.7632	NPC105899
Intermediate Similarity	0.7615	NPC130398
Intermediate Similarity	0.7611	NPC255676
Intermediate Similarity	0.7607	NPC476003
Intermediate Similarity	0.7589	NPC282895
Intermediate Similarity	0.7568	NPC78701
Intermediate Similarity	0.7568	NPC35448
Intermediate Similarity	0.7523	NPC261181
Intermediate Similarity	0.75	NPC146351
Intermediate Similarity	0.7477	NPC276775
Intermediate Similarity	0.7477	NPC92754
Intermediate Similarity	0.7477	NPC249912
Intermediate Similarity	0.7456	NPC474365
Intermediate Similarity	0.7456	NPC301943
Intermediate Similarity	0.7436	NPC85493
Intermediate Similarity	0.7417	NPC153053
Intermediate Similarity	0.7411	NPC225060
Intermediate Similarity	0.7395	NPC66208
Intermediate Similarity	0.7395	NPC321852
Intermediate Similarity	0.7345	NPC203925
Intermediate Similarity	0.7339	NPC110704
Intermediate Similarity	0.7311	NPC260818
Intermediate Similarity	0.7304	NPC291426
Intermediate Similarity	0.7288	NPC318327
Intermediate Similarity	0.7281	NPC70624
Intermediate Similarity	0.7241	NPC324786
Intermediate Similarity	0.7238	NPC285773
Intermediate Similarity	0.7217	NPC188895
Intermediate Similarity	0.7213	NPC186933
Intermediate Similarity	0.7193	NPC118343
Intermediate Similarity	0.7179	NPC269457
Intermediate Similarity	0.7179	NPC472919
Intermediate Similarity	0.7155	NPC329556
Intermediate Similarity	0.7143	NPC10251
Intermediate Similarity	0.7143	NPC469636
Intermediate Similarity	0.7143	NPC17417
Intermediate Similarity	0.7132	NPC475082
Intermediate Similarity	0.7131	NPC474363
Intermediate Similarity	0.7131	NPC211421
Intermediate Similarity	0.713	NPC42211
Intermediate Similarity	0.713	NPC322387
Intermediate Similarity	0.712	NPC474890
Intermediate Similarity	0.712	NPC161943
Intermediate Similarity	0.712	NPC273282
Intermediate Similarity	0.7119	NPC184658
Intermediate Similarity	0.7119	NPC187913
Intermediate Similarity	0.7107	NPC158282
Intermediate Similarity	0.7105	NPC160548
Intermediate Similarity	0.7105	NPC210529
Intermediate Similarity	0.7105	NPC175852
Intermediate Similarity	0.7097	NPC83718
Intermediate Similarity	0.7094	NPC249067
Intermediate Similarity	0.7094	NPC31786
Intermediate Similarity	0.7091	NPC70940
Intermediate Similarity	0.7091	NPC86670
Intermediate Similarity	0.7091	NPC274455
Intermediate Similarity	0.7083	NPC214067
Intermediate Similarity	0.7083	NPC95172
Intermediate Similarity	0.7083	NPC93084
Intermediate Similarity	0.7083	NPC196246
Intermediate Similarity	0.7083	NPC251854
Intermediate Similarity	0.7075	NPC44830
Intermediate Similarity	0.7073	NPC81808
Intermediate Similarity	0.7064	NPC329064
Intermediate Similarity	0.7059	NPC29883
Intermediate Similarity	0.7059	NPC56493
Intermediate Similarity	0.7059	NPC226699
Intermediate Similarity	0.7059	NPC34715
Intermediate Similarity	0.7049	NPC272524
Intermediate Similarity	0.704	NPC160199
Intermediate Similarity	0.7034	NPC209632
Intermediate Similarity	0.7025	NPC1082
Intermediate Similarity	0.7025	NPC474057
Intermediate Similarity	0.7025	NPC305912
Intermediate Similarity	0.7018	NPC289201
Intermediate Similarity	0.7009	NPC160382
Intermediate Similarity	0.7	NPC474364
Intermediate Similarity	0.7	NPC224584
Intermediate Similarity	0.7	NPC100551
Remote Similarity	0.6983	NPC52472
Remote Similarity	0.6975	NPC6984
Remote Similarity	0.6975	NPC119271
Remote Similarity	0.6975	NPC30594
Remote Similarity	0.6975	NPC37622
Remote Similarity	0.6967	NPC82899
Remote Similarity	0.6967	NPC474314
Remote Similarity	0.6967	NPC270699
Remote Similarity	0.696	NPC131192
Remote Similarity	0.696	NPC128825
Remote Similarity	0.6952	NPC127343
Remote Similarity	0.6949	NPC114594
Remote Similarity	0.6949	NPC329282
Remote Similarity	0.6942	NPC216122
Remote Similarity	0.6942	NPC174099
Remote Similarity	0.6937	NPC185501
Remote Similarity	0.6935	NPC476357
Remote Similarity	0.6935	NPC306740
Remote Similarity	0.6929	NPC90522
Remote Similarity	0.6929	NPC472708
Remote Similarity	0.6929	NPC328459
Remote Similarity	0.6923	NPC45613
Remote Similarity	0.6917	NPC211439
Remote Similarity	0.6917	NPC141523
Remote Similarity	0.6916	NPC288903
Remote Similarity	0.6911	NPC128368
Remote Similarity	0.6905	NPC240664
Remote Similarity	0.6899	NPC269923
Remote Similarity	0.6899	NPC167323
Remote Similarity	0.6897	NPC245561
Remote Similarity	0.6885	NPC474157
Remote Similarity	0.6885	NPC116842
Remote Similarity	0.6875	NPC72977
Remote Similarity	0.6864	NPC60679
Remote Similarity	0.6864	NPC89886
Remote Similarity	0.6864	NPC13426
Remote Similarity	0.686	NPC31274
Remote Similarity	0.686	NPC265407
Remote Similarity	0.686	NPC99846
Remote Similarity	0.686	NPC269023
Remote Similarity	0.686	NPC83628
Remote Similarity	0.6855	NPC237366
Remote Similarity	0.6855	NPC307651
Remote Similarity	0.6855	NPC242136
Remote Similarity	0.6852	NPC44546
Remote Similarity	0.685	NPC94637
Remote Similarity	0.685	NPC27633
Remote Similarity	0.685	NPC94298
Remote Similarity	0.6847	NPC173443
Remote Similarity	0.6833	NPC95178
Remote Similarity	0.6833	NPC69332
Remote Similarity	0.6833	NPC29989
Remote Similarity	0.6829	NPC228609
Remote Similarity	0.6825	NPC158157
Remote Similarity	0.6822	NPC115188
Remote Similarity	0.6822	NPC179092
Remote Similarity	0.6822	NPC272454
Remote Similarity	0.6822	NPC244994
Remote Similarity	0.6822	NPC301987
Remote Similarity	0.6822	NPC26433
Remote Similarity	0.6822	NPC35856
Remote Similarity	0.6822	NPC292665
Remote Similarity	0.6822	NPC222876
Remote Similarity	0.6822	NPC159760
Remote Similarity	0.6822	NPC178395
Remote Similarity	0.6822	NPC165197
Remote Similarity	0.6818	NPC194326
Remote Similarity	0.6818	NPC179468
Remote Similarity	0.681	NPC179411
Remote Similarity	0.68	NPC210092
Remote Similarity	0.68	NPC474685
Remote Similarity	0.6797	NPC184579
Remote Similarity	0.6797	NPC233165
Remote Similarity	0.6797	NPC61779
Remote Similarity	0.6794	NPC85511
Remote Similarity	0.6794	NPC174991
Remote Similarity	0.6794	NPC477153
Remote Similarity	0.6789	NPC95965
Remote Similarity	0.6789	NPC294134
Remote Similarity	0.6783	NPC246679
Remote Similarity	0.6777	NPC156648
Remote Similarity	0.6774	NPC161611
Remote Similarity	0.6774	NPC17693
Remote Similarity	0.6772	NPC125252
Remote Similarity	0.6772	NPC269414
Remote Similarity	0.6769	NPC25168
Remote Similarity	0.6752	NPC280869
Remote Similarity	0.675	NPC243677
Remote Similarity	0.675	NPC13495
Remote Similarity	0.6748	NPC210089
Remote Similarity	0.6748	NPC475002
Remote Similarity	0.6748	NPC95126
Remote Similarity	0.6746	NPC322197
Remote Similarity	0.6742	NPC221798
Remote Similarity	0.6724	NPC270654
Remote Similarity	0.6721	NPC469511
Remote Similarity	0.6721	NPC17525
Remote Similarity	0.6721	NPC281604
Remote Similarity	0.672	NPC471721
Remote Similarity	0.672	NPC11824
Remote Similarity	0.6718	NPC297193
Remote Similarity	0.6718	NPC475192
Remote Similarity	0.6718	NPC472703
Remote Similarity	0.6718	NPC67300
Remote Similarity	0.6696	NPC81010
Remote Similarity	0.6696	NPC9822
Remote Similarity	0.6696	NPC220893
Remote Similarity	0.6696	NPC32977
Remote Similarity	0.6695	NPC469481

Drug Structure

NPD5277 OpenBabel08211706322D 26 26 0 0 0 0 0 0 0 0999 V2000 2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 10.0000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 7.5000 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 0.8660 8.5000 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 0.8660 5.5000 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 0.8660 -1.5000 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 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 1.7321 9.0000 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 -0.0000 3.0000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002573; DIB015318
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5469318
ChEBI
CAS Number

Drug Properties

Molecular Weight	358.20
ALogP	4.383
MLogP	3.55
XLogP	7.191
HDA	2
HBD	1
Rotatable Bonds	15
TPSA	62.6
RO5 Violation	1