NPASS drugs

Drug Information

Drug ID:	NPD6966
Drug Name:	IRX-4310
Molecular Formula:	C28H24O2S
Canonical SMILES:	CCc1ccc(cc1)C1=CC(C)(C)Sc2c1cc(C#Cc1ccc(cc1)C(=O)O)cc2
Standard InCHI:	InChI=1S/C28H24O2S/c1-4-19-7-12-22(13-8-19)25-18-28(2,3)31-26-16-11-21(17-24(25)26)6-5-20-9-14-23(15-10-20)27(29)30/h7-18H,4H2,1-3H3,(H,29,30)
Standard InCHIKey:	LHUPKWKWYWOMSK-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6966

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	189
0.1-0.2	1203
0.2-0.3	2509
0.3-0.4	8568
0.4-0.5	8874
0.5-0.6	8471
0.6-0.7	1050
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	0.7717	NPC66208
Intermediate Similarity	0.7661	NPC105899
Intermediate Similarity	0.7619	NPC318327
Intermediate Similarity	0.7541	NPC217621
Intermediate Similarity	0.7424	NPC158157
Intermediate Similarity	0.7419	NPC25458
Intermediate Similarity	0.7419	NPC304873
Intermediate Similarity	0.7405	NPC186933
Intermediate Similarity	0.7377	NPC253423
Intermediate Similarity	0.736	NPC255676
Intermediate Similarity	0.7353	NPC167323
Intermediate Similarity	0.7353	NPC269923
Intermediate Similarity	0.7266	NPC249811
Intermediate Similarity	0.7246	NPC85511
Intermediate Similarity	0.7239	NPC228318
Intermediate Similarity	0.7231	NPC475002
Intermediate Similarity	0.7231	NPC95126
Intermediate Similarity	0.7222	NPC329556
Intermediate Similarity	0.7197	NPC196673
Intermediate Similarity	0.7154	NPC61944
Intermediate Similarity	0.7099	NPC474057
Intermediate Similarity	0.7068	NPC471721
Intermediate Similarity	0.7045	NPC186128
Intermediate Similarity	0.7042	NPC115797
Intermediate Similarity	0.7042	NPC51448
Intermediate Similarity	0.704	NPC229242
Remote Similarity	0.6992	NPC93287
Remote Similarity	0.6984	NPC228435
Remote Similarity	0.697	NPC476003
Remote Similarity	0.695	NPC475082
Remote Similarity	0.695	NPC164014
Remote Similarity	0.6923	NPC85059
Remote Similarity	0.6912	NPC212891
Remote Similarity	0.6906	NPC472981
Remote Similarity	0.6901	NPC470765
Remote Similarity	0.6889	NPC221275
Remote Similarity	0.6889	NPC476357
Remote Similarity	0.6885	NPC62765
Remote Similarity	0.6879	NPC275145
Remote Similarity	0.6855	NPC261181
Remote Similarity	0.6853	NPC473220
Remote Similarity	0.6853	NPC470753
Remote Similarity	0.6852	NPC145990
Remote Similarity	0.6849	NPC18798
Remote Similarity	0.68	NPC62272
Remote Similarity	0.6797	NPC136810
Remote Similarity	0.6797	NPC133809
Remote Similarity	0.6797	NPC128248
Remote Similarity	0.6794	NPC142326
Remote Similarity	0.6794	NPC94751
Remote Similarity	0.6791	NPC471188
Remote Similarity	0.6783	NPC275576
Remote Similarity	0.6769	NPC249067
Remote Similarity	0.6769	NPC472221
Remote Similarity	0.6769	NPC472222
Remote Similarity	0.6759	NPC229894
Remote Similarity	0.6759	NPC48248
Remote Similarity	0.6744	NPC284477
Remote Similarity	0.6741	NPC128368
Remote Similarity	0.6739	NPC45794
Remote Similarity	0.6739	NPC160199
Remote Similarity	0.6736	NPC474106
Remote Similarity	0.6736	NPC169913
Remote Similarity	0.6721	NPC329064
Remote Similarity	0.6719	NPC203925
Remote Similarity	0.6716	NPC133308
Remote Similarity	0.6716	NPC265513
Remote Similarity	0.6714	NPC133389
Remote Similarity	0.6714	NPC470585
Remote Similarity	0.6714	NPC234337
Remote Similarity	0.6714	NPC183339
Remote Similarity	0.6713	NPC236189
Remote Similarity	0.6713	NPC142956
Remote Similarity	0.6713	NPC295664
Remote Similarity	0.6712	NPC117899
Remote Similarity	0.6692	NPC269023
Remote Similarity	0.6692	NPC99846
Remote Similarity	0.6692	NPC247976
Remote Similarity	0.6691	NPC474890
Remote Similarity	0.6691	NPC161943
Remote Similarity	0.6691	NPC67377
Remote Similarity	0.6691	NPC273282
Remote Similarity	0.6667	NPC42211
Remote Similarity	0.6667	NPC79496
Remote Similarity	0.6667	NPC280789
Remote Similarity	0.6667	NPC83718
Remote Similarity	0.6667	NPC225243
Remote Similarity	0.6667	NPC282895
Remote Similarity	0.6667	NPC37914
Remote Similarity	0.6667	NPC172925
Remote Similarity	0.6667	NPC70624
Remote Similarity	0.6667	NPC158282
Remote Similarity	0.6644	NPC225051
Remote Similarity	0.6644	NPC193203
Remote Similarity	0.6644	NPC96024
Remote Similarity	0.6643	NPC12824
Remote Similarity	0.6643	NPC202015
Remote Similarity	0.6643	NPC472708
Remote Similarity	0.6643	NPC318067
Remote Similarity	0.6642	NPC210092
Remote Similarity	0.6642	NPC306740
Remote Similarity	0.6642	NPC93181
Remote Similarity	0.6642	NPC474685
Remote Similarity	0.6642	NPC274839
Remote Similarity	0.6641	NPC329282
Remote Similarity	0.6622	NPC474517
Remote Similarity	0.6622	NPC72669
Remote Similarity	0.662	NPC369
Remote Similarity	0.662	NPC293831
Remote Similarity	0.6618	NPC470253
Remote Similarity	0.6618	NPC143768
Remote Similarity	0.6615	NPC188895
Remote Similarity	0.6613	NPC86670
Remote Similarity	0.6613	NPC274455
Remote Similarity	0.6613	NPC70940
Remote Similarity	0.66	NPC161964
Remote Similarity	0.66	NPC287604
Remote Similarity	0.66	NPC477594
Remote Similarity	0.66	NPC472262
Remote Similarity	0.6599	NPC34414
Remote Similarity	0.6599	NPC146647
Remote Similarity	0.6599	NPC276238
Remote Similarity	0.6597	NPC173978
Remote Similarity	0.6596	NPC232958
Remote Similarity	0.6594	NPC322197
Remote Similarity	0.6591	NPC269457
Remote Similarity	0.6591	NPC134120
Remote Similarity	0.6589	NPC325497
Remote Similarity	0.6589	NPC118343
Remote Similarity	0.6579	NPC245923
Remote Similarity	0.6577	NPC58685
Remote Similarity	0.6575	NPC78364
Remote Similarity	0.6575	NPC84672
Remote Similarity	0.6575	NPC69424
Remote Similarity	0.6575	NPC176130
Remote Similarity	0.6571	NPC328694
Remote Similarity	0.6571	NPC318173
Remote Similarity	0.6569	NPC153053
Remote Similarity	0.6569	NPC211421
Remote Similarity	0.6567	NPC85493
Remote Similarity	0.6562	NPC289201
Remote Similarity	0.6558	NPC315578
Remote Similarity	0.6557	NPC318107
Remote Similarity	0.6556	NPC477596
Remote Similarity	0.6556	NPC283088
Remote Similarity	0.6554	NPC55949
Remote Similarity	0.6554	NPC72915
Remote Similarity	0.6549	NPC165197
Remote Similarity	0.6547	NPC242764
Remote Similarity	0.6547	NPC105141
Remote Similarity	0.6547	NPC469843
Remote Similarity	0.6544	NPC474689
Remote Similarity	0.6544	NPC268388
Remote Similarity	0.6544	NPC292834
Remote Similarity	0.6544	NPC321852
Remote Similarity	0.6541	NPC100767
Remote Similarity	0.6538	NPC469481
Remote Similarity	0.6538	NPC225079
Remote Similarity	0.6536	NPC4214
Remote Similarity	0.6535	NPC130398
Remote Similarity	0.6533	NPC115458
Remote Similarity	0.6533	NPC48929
Remote Similarity	0.6533	NPC203486
Remote Similarity	0.6533	NPC126516
Remote Similarity	0.6533	NPC329913
Remote Similarity	0.6531	NPC282923
Remote Similarity	0.6528	NPC328107
Remote Similarity	0.6528	NPC174991
Remote Similarity	0.6525	NPC42657
Remote Similarity	0.6522	NPC474095
Remote Similarity	0.6522	NPC215419
Remote Similarity	0.6522	NPC228936
Remote Similarity	0.6519	NPC273837
Remote Similarity	0.6513	NPC474813
Remote Similarity	0.6513	NPC155211
Remote Similarity	0.6512	NPC78701
Remote Similarity	0.6512	NPC35448
Remote Similarity	0.6507	NPC254492
Remote Similarity	0.6503	NPC25168
Remote Similarity	0.6503	NPC120545
Remote Similarity	0.6503	NPC162935
Remote Similarity	0.6503	NPC249340
Remote Similarity	0.65	NPC469574
Remote Similarity	0.6496	NPC272524
Remote Similarity	0.6494	NPC26924
Remote Similarity	0.6493	NPC141523
Remote Similarity	0.6493	NPC211439
Remote Similarity	0.649	NPC288089
Remote Similarity	0.6486	NPC471832
Remote Similarity	0.6483	NPC199273
Remote Similarity	0.6479	NPC280827
Remote Similarity	0.6479	NPC243059
Remote Similarity	0.6471	NPC210089
Remote Similarity	0.6471	NPC260818
Remote Similarity	0.6471	NPC116842
Remote Similarity	0.6471	NPC477592
Remote Similarity	0.6466	NPC471186
Remote Similarity	0.6466	NPC209632
Remote Similarity	0.6466	NPC172483
Remote Similarity	0.6463	NPC428300

Drug Structure

NPD6966 OpenBabel08211711352D 32 35 0 0 0 0 0 0 0 0999 V2000 0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.3660 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 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 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 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 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 0.0000 2.0000 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 7.7942 4.5000 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 8.6603 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 5.5000 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 8.6603 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 5 6 3 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 19 2 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 2 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 23 1 0 0 0 0 16 26 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001852
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	424.15
ALogP	2.1144
MLogP	4.21
XLogP	10.464
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	62.6
RO5 Violation	1