NPASS drugs

Drug Information

Drug ID:	NPD7105
Drug Name:	tefinostat
Molecular Formula:	C28H37N3O5
Canonical SMILES:	ON=C(CCCCCCC(=O)Nc1ccc(cc1)CN[C@@H](c1ccccc1)C(=O)OC1CCCC1)O
Standard InCHI:	InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1
Standard InCHIKey:	GLNWREBYRLDPQP-MHZLTWQESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7105

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	127
0.1-0.2	747
0.2-0.3	3070
0.3-0.4	11987
0.4-0.5	11266
0.5-0.6	2748
0.6-0.7	922
0.7-0.8	22
0.8-0.85	1
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	0.8378	NPC287358
Intermediate Similarity	0.744	NPC189116
Intermediate Similarity	0.7329	NPC472242
Intermediate Similarity	0.7317	NPC314223
Intermediate Similarity	0.7237	NPC322433
Intermediate Similarity	0.7191	NPC477159
Intermediate Similarity	0.7188	NPC43477
Intermediate Similarity	0.7188	NPC161069
Intermediate Similarity	0.7184	NPC285622
Intermediate Similarity	0.7182	NPC284706
Intermediate Similarity	0.7176	NPC286871
Intermediate Similarity	0.7176	NPC176983
Intermediate Similarity	0.7152	NPC127741
Intermediate Similarity	0.7143	NPC472241
Intermediate Similarity	0.7099	NPC209509
Intermediate Similarity	0.7045	NPC248862
Intermediate Similarity	0.7045	NPC13367
Intermediate Similarity	0.7022	NPC475094
Intermediate Similarity	0.702	NPC71684
Intermediate Similarity	0.7018	NPC143457
Intermediate Similarity	0.7013	NPC477937
Intermediate Similarity	0.7012	NPC138775
Intermediate Similarity	0.7	NPC132636
Remote Similarity	0.6988	NPC300596
Remote Similarity	0.6988	NPC237649
Remote Similarity	0.6987	NPC314431
Remote Similarity	0.6978	NPC282092
Remote Similarity	0.6966	NPC319579
Remote Similarity	0.6959	NPC478158
Remote Similarity	0.6954	NPC478157
Remote Similarity	0.6949	NPC328611
Remote Similarity	0.6928	NPC35996
Remote Similarity	0.6928	NPC254798
Remote Similarity	0.6927	NPC131450
Remote Similarity	0.6927	NPC147298
Remote Similarity	0.6927	NPC182057
Remote Similarity	0.6923	NPC469903
Remote Similarity	0.6919	NPC309531
Remote Similarity	0.6919	NPC472102
Remote Similarity	0.6918	NPC474473
Remote Similarity	0.6914	NPC263493
Remote Similarity	0.6914	NPC242933
Remote Similarity	0.6914	NPC472243
Remote Similarity	0.6914	NPC269398
Remote Similarity	0.6905	NPC122590
Remote Similarity	0.6903	NPC136453
Remote Similarity	0.6886	NPC475168
Remote Similarity	0.6886	NPC7817
Remote Similarity	0.6872	NPC14849
Remote Similarity	0.6867	NPC169328
Remote Similarity	0.6867	NPC478039
Remote Similarity	0.6859	NPC105114
Remote Similarity	0.6859	NPC152850
Remote Similarity	0.6859	NPC71933
Remote Similarity	0.6859	NPC89923
Remote Similarity	0.6859	NPC239990
Remote Similarity	0.6852	NPC319645
Remote Similarity	0.6848	NPC262077
Remote Similarity	0.6842	NPC29285
Remote Similarity	0.6842	NPC63370
Remote Similarity	0.6842	NPC36836
Remote Similarity	0.6839	NPC474926
Remote Similarity	0.6825	NPC475559
Remote Similarity	0.6825	NPC302548
Remote Similarity	0.6823	NPC476874
Remote Similarity	0.6821	NPC310467
Remote Similarity	0.6821	NPC68650
Remote Similarity	0.6807	NPC225648
Remote Similarity	0.6807	NPC145113
Remote Similarity	0.6807	NPC329761
Remote Similarity	0.679	NPC476133
Remote Similarity	0.679	NPC92784
Remote Similarity	0.679	NPC470884
Remote Similarity	0.679	NPC98424
Remote Similarity	0.679	NPC178662
Remote Similarity	0.6788	NPC5620
Remote Similarity	0.6782	NPC35510
Remote Similarity	0.6782	NPC253667
Remote Similarity	0.6776	NPC245741
Remote Similarity	0.6768	NPC139326
Remote Similarity	0.6766	NPC105717
Remote Similarity	0.6766	NPC281049
Remote Similarity	0.6765	NPC470902
Remote Similarity	0.6763	NPC469902
Remote Similarity	0.6761	NPC472115
Remote Similarity	0.6761	NPC472114
Remote Similarity	0.6757	NPC474584
Remote Similarity	0.6748	NPC163392
Remote Similarity	0.6748	NPC239762
Remote Similarity	0.6747	NPC314186
Remote Similarity	0.6746	NPC300443
Remote Similarity	0.6743	NPC113056
Remote Similarity	0.6743	NPC138293
Remote Similarity	0.6733	NPC197470
Remote Similarity	0.6731	NPC47667
Remote Similarity	0.6731	NPC4974
Remote Similarity	0.673	NPC157311
Remote Similarity	0.6728	NPC471265
Remote Similarity	0.6728	NPC68865
Remote Similarity	0.6728	NPC471264
Remote Similarity	0.6727	NPC476978
Remote Similarity	0.6727	NPC52748
Remote Similarity	0.6726	NPC2501
Remote Similarity	0.6723	NPC470971
Remote Similarity	0.672	NPC316405
Remote Similarity	0.6716	NPC471197
Remote Similarity	0.6708	NPC253476
Remote Similarity	0.6706	NPC473341
Remote Similarity	0.6705	NPC104345
Remote Similarity	0.6705	NPC24617
Remote Similarity	0.6704	NPC177261
Remote Similarity	0.6703	NPC469896
Remote Similarity	0.6687	NPC246913
Remote Similarity	0.6687	NPC315266
Remote Similarity	0.6687	NPC8761
Remote Similarity	0.6687	NPC44805
Remote Similarity	0.6686	NPC471053
Remote Similarity	0.6686	NPC471051
Remote Similarity	0.6686	NPC471052
Remote Similarity	0.6685	NPC183662
Remote Similarity	0.6685	NPC15573
Remote Similarity	0.6685	NPC217372
Remote Similarity	0.6684	NPC473298
Remote Similarity	0.6683	NPC471198
Remote Similarity	0.6667	NPC471527
Remote Similarity	0.6667	NPC471821
Remote Similarity	0.6667	NPC477462
Remote Similarity	0.6667	NPC469901
Remote Similarity	0.6667	NPC471820
Remote Similarity	0.6667	NPC182131
Remote Similarity	0.6667	NPC114806
Remote Similarity	0.665	NPC54744
Remote Similarity	0.6649	NPC276430
Remote Similarity	0.6649	NPC307396
Remote Similarity	0.6648	NPC194671
Remote Similarity	0.6648	NPC269750
Remote Similarity	0.6648	NPC63931
Remote Similarity	0.6648	NPC283219
Remote Similarity	0.6648	NPC219336
Remote Similarity	0.6646	NPC307437
Remote Similarity	0.6646	NPC72473
Remote Similarity	0.6646	NPC58827
Remote Similarity	0.6645	NPC470545
Remote Similarity	0.6627	NPC129666
Remote Similarity	0.6626	NPC43755
Remote Similarity	0.6623	NPC477061
Remote Similarity	0.6623	NPC190663
Remote Similarity	0.6623	NPC45777
Remote Similarity	0.6621	NPC67043
Remote Similarity	0.6613	NPC94752
Remote Similarity	0.6613	NPC235684
Remote Similarity	0.6612	NPC475685
Remote Similarity	0.6609	NPC62104
Remote Similarity	0.6609	NPC1390
Remote Similarity	0.6608	NPC286551
Remote Similarity	0.6607	NPC135121
Remote Similarity	0.6606	NPC315051
Remote Similarity	0.6604	NPC473322
Remote Similarity	0.6604	NPC111428
Remote Similarity	0.6601	NPC470546
Remote Similarity	0.6601	NPC314992
Remote Similarity	0.6601	NPC237420
Remote Similarity	0.6598	NPC472330
Remote Similarity	0.6598	NPC472329
Remote Similarity	0.6591	NPC476231
Remote Similarity	0.6591	NPC289776
Remote Similarity	0.6591	NPC133470
Remote Similarity	0.6591	NPC472121
Remote Similarity	0.6591	NPC191863
Remote Similarity	0.6587	NPC477217
Remote Similarity	0.6587	NPC201244
Remote Similarity	0.6585	NPC77992
Remote Similarity	0.6584	NPC246079
Remote Similarity	0.6579	NPC470544
Remote Similarity	0.6577	NPC329011
Remote Similarity	0.6575	NPC279871
Remote Similarity	0.6571	NPC469243
Remote Similarity	0.6566	NPC468984
Remote Similarity	0.6566	NPC316202
Remote Similarity	0.6566	NPC197682
Remote Similarity	0.6566	NPC57976
Remote Similarity	0.6564	NPC193761
Remote Similarity	0.6564	NPC314835
Remote Similarity	0.6564	NPC173295
Remote Similarity	0.6562	NPC280807
Remote Similarity	0.6562	NPC325651
Remote Similarity	0.6562	NPC90967
Remote Similarity	0.6562	NPC194562
Remote Similarity	0.6562	NPC472245
Remote Similarity	0.6561	NPC222466
Remote Similarity	0.6559	NPC52262
Remote Similarity	0.6559	NPC259626
Remote Similarity	0.6557	NPC248041
Remote Similarity	0.6557	NPC126709
Remote Similarity	0.6556	NPC355
Remote Similarity	0.6556	NPC33742
Remote Similarity	0.6552	NPC15384
Remote Similarity	0.6552	NPC197743
Remote Similarity	0.6552	NPC244425
Remote Similarity	0.6552	NPC297145

Drug Structure

NPD7105 OpenBabel08211711362D 40 42 0 0 1 0 0 0 0 0999 V2000 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 -3.4641 -4.0000 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 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 0.2024 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -0.0055 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 6.0622 -1.5000 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 -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 0.0000 -1.0000 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 -1.7321 -1.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 N 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 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 24 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 27 1 0 0 0 0 23 30 1 0 0 0 0 24 36 1 0 0 0 0 25 30 1 0 0 0 0 25 32 2 0 0 0 0 26 31 2 3 0 0 0 26 33 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 28 34 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 35 1 0 0 0 0 33 39 1 0 0 0 0 35 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006350
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	495.27
ALogP	-3.7745
MLogP	3.66
XLogP	6.785
HDA	6
HBD	4
Rotatable Bonds	18
TPSA	120.25
RO5 Violation	2