NPASS drugs

Drug Information

Drug ID:	NPD7263
Drug Name:	TA-270
Molecular Formula:	C29H36N2O7
Canonical SMILES:	CCCCCCCCOc1c(O)c2ccc(cc2n(c1=O)C)N=C(/C=C/c1cc(OC)c(c(c1)OC)O)O
Standard InCHI:	InChI=1S/C29H36N2O7/c1-5-6-7-8-9-10-15-38-28-26(33)21-13-12-20(18-22(21)31(2)29(28)35)30-25(32)14-11-19-16-23(36-3)27(34)24(17-19)37-4/h11-14,16-18,33-34H,5-10,15H2,1-4H3,(H,30,32)/b14-11+
Standard InCHIKey:	SZNJINHODJLULD-SDNWHVSQSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7263

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	266
0.1-0.2	1430
0.2-0.3	6693
0.3-0.4	6014
0.4-0.5	4884
0.5-0.6	9551
0.6-0.7	2001
0.7-0.8	51
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	0.7767	NPC16249
Intermediate Similarity	0.7553	NPC235628
Intermediate Similarity	0.7462	NPC116096
Intermediate Similarity	0.7415	NPC314948
Intermediate Similarity	0.733	NPC161804
Intermediate Similarity	0.733	NPC478049
Intermediate Similarity	0.7291	NPC29531
Intermediate Similarity	0.7282	NPC471604
Intermediate Similarity	0.7273	NPC148124
Intermediate Similarity	0.7273	NPC287152
Intermediate Similarity	0.7248	NPC134702
Intermediate Similarity	0.7228	NPC262725
Intermediate Similarity	0.7227	NPC99724
Intermediate Similarity	0.722	NPC248903
Intermediate Similarity	0.7209	NPC220241
Intermediate Similarity	0.7209	NPC295479
Intermediate Similarity	0.7175	NPC26928
Intermediate Similarity	0.7172	NPC168153
Intermediate Similarity	0.7169	NPC182853
Intermediate Similarity	0.7163	NPC234318
Intermediate Similarity	0.7157	NPC22928
Intermediate Similarity	0.7157	NPC320088
Intermediate Similarity	0.7149	NPC7560
Intermediate Similarity	0.7149	NPC291173
Intermediate Similarity	0.7149	NPC118189
Intermediate Similarity	0.7143	NPC127178
Intermediate Similarity	0.7136	NPC318805
Intermediate Similarity	0.7136	NPC41122
Intermediate Similarity	0.7123	NPC473460
Intermediate Similarity	0.712	NPC10875
Intermediate Similarity	0.712	NPC10730
Intermediate Similarity	0.7108	NPC219170
Intermediate Similarity	0.7108	NPC180253
Intermediate Similarity	0.7089	NPC210256
Intermediate Similarity	0.7089	NPC470484
Intermediate Similarity	0.7075	NPC311357
Intermediate Similarity	0.7072	NPC76478
Intermediate Similarity	0.7067	NPC85381
Intermediate Similarity	0.7067	NPC13249
Intermediate Similarity	0.7064	NPC114468
Intermediate Similarity	0.7059	NPC276674
Intermediate Similarity	0.7059	NPC33902
Intermediate Similarity	0.7045	NPC126556
Intermediate Similarity	0.7032	NPC2905
Intermediate Similarity	0.7032	NPC148391
Intermediate Similarity	0.7022	NPC285254
Intermediate Similarity	0.7019	NPC471825
Intermediate Similarity	0.7011	NPC296898
Intermediate Similarity	0.701	NPC313886
Intermediate Similarity	0.701	NPC276060
Intermediate Similarity	0.7009	NPC473422
Remote Similarity	0.6991	NPC100573
Remote Similarity	0.6991	NPC207873
Remote Similarity	0.6986	NPC471563
Remote Similarity	0.6985	NPC204908
Remote Similarity	0.6985	NPC83198
Remote Similarity	0.6974	NPC329837
Remote Similarity	0.6971	NPC294244
Remote Similarity	0.697	NPC13916
Remote Similarity	0.697	NPC264850
Remote Similarity	0.6959	NPC471561
Remote Similarity	0.6941	NPC119722
Remote Similarity	0.6941	NPC127996
Remote Similarity	0.6938	NPC78284
Remote Similarity	0.6927	NPC127402
Remote Similarity	0.6927	NPC28425
Remote Similarity	0.6923	NPC471531
Remote Similarity	0.6919	NPC24465
Remote Similarity	0.6919	NPC299583
Remote Similarity	0.6916	NPC66815
Remote Similarity	0.6915	NPC231371
Remote Similarity	0.6908	NPC477186
Remote Similarity	0.6903	NPC19175
Remote Similarity	0.6901	NPC475654
Remote Similarity	0.6897	NPC32064
Remote Similarity	0.6895	NPC115144
Remote Similarity	0.6895	NPC277857
Remote Similarity	0.6893	NPC276120
Remote Similarity	0.6886	NPC476997
Remote Similarity	0.6884	NPC329717
Remote Similarity	0.6881	NPC152680
Remote Similarity	0.6881	NPC190783
Remote Similarity	0.6881	NPC232386
Remote Similarity	0.6878	NPC119579
Remote Similarity	0.6872	NPC301163
Remote Similarity	0.6864	NPC116178
Remote Similarity	0.6864	NPC470482
Remote Similarity	0.6864	NPC470481
Remote Similarity	0.6863	NPC190461
Remote Similarity	0.6861	NPC473822
Remote Similarity	0.6856	NPC476998
Remote Similarity	0.6856	NPC476996
Remote Similarity	0.6853	NPC66678
Remote Similarity	0.6853	NPC202839
Remote Similarity	0.6845	NPC8836
Remote Similarity	0.6845	NPC54654
Remote Similarity	0.6845	NPC15414
Remote Similarity	0.6845	NPC222661
Remote Similarity	0.6845	NPC290005
Remote Similarity	0.6845	NPC7715
Remote Similarity	0.6845	NPC182052
Remote Similarity	0.6845	NPC49075
Remote Similarity	0.6845	NPC90998
Remote Similarity	0.6845	NPC223690
Remote Similarity	0.6845	NPC239824
Remote Similarity	0.6845	NPC42663
Remote Similarity	0.6845	NPC229373
Remote Similarity	0.6845	NPC104196
Remote Similarity	0.6845	NPC279228
Remote Similarity	0.6845	NPC311973
Remote Similarity	0.6845	NPC290582
Remote Similarity	0.6845	NPC285931
Remote Similarity	0.6845	NPC271013
Remote Similarity	0.6845	NPC185639
Remote Similarity	0.6845	NPC251735
Remote Similarity	0.6845	NPC258657
Remote Similarity	0.6845	NPC181796
Remote Similarity	0.6845	NPC217748
Remote Similarity	0.6845	NPC328155
Remote Similarity	0.6842	NPC475411
Remote Similarity	0.684	NPC255800
Remote Similarity	0.684	NPC96584
Remote Similarity	0.6837	NPC320064
Remote Similarity	0.6833	NPC217903
Remote Similarity	0.6833	NPC30749
Remote Similarity	0.6833	NPC268223
Remote Similarity	0.6832	NPC239775
Remote Similarity	0.6829	NPC311936
Remote Similarity	0.6829	NPC215747
Remote Similarity	0.6829	NPC192939
Remote Similarity	0.6828	NPC473449
Remote Similarity	0.6826	NPC201508
Remote Similarity	0.6823	NPC182119
Remote Similarity	0.6821	NPC107602
Remote Similarity	0.6818	NPC471532
Remote Similarity	0.6816	NPC66573
Remote Similarity	0.6814	NPC85613
Remote Similarity	0.6814	NPC122463
Remote Similarity	0.6812	NPC167116
Remote Similarity	0.6812	NPC254441
Remote Similarity	0.6812	NPC476994
Remote Similarity	0.6812	NPC274716
Remote Similarity	0.6808	NPC127085
Remote Similarity	0.68	NPC318525
Remote Similarity	0.68	NPC10653
Remote Similarity	0.68	NPC128115
Remote Similarity	0.6798	NPC200888
Remote Similarity	0.6798	NPC228040
Remote Similarity	0.6796	NPC286119
Remote Similarity	0.6796	NPC195538
Remote Similarity	0.6789	NPC212123
Remote Similarity	0.6786	NPC173080
Remote Similarity	0.6782	NPC168753
Remote Similarity	0.6782	NPC118274
Remote Similarity	0.678	NPC260118
Remote Similarity	0.678	NPC329816
Remote Similarity	0.6779	NPC249996
Remote Similarity	0.6774	NPC214036
Remote Similarity	0.6774	NPC160607
Remote Similarity	0.6774	NPC204848
Remote Similarity	0.6774	NPC312770
Remote Similarity	0.6774	NPC41473
Remote Similarity	0.6774	NPC113236
Remote Similarity	0.6774	NPC268077
Remote Similarity	0.6774	NPC14600
Remote Similarity	0.677	NPC128476
Remote Similarity	0.6763	NPC30779
Remote Similarity	0.6763	NPC138083
Remote Similarity	0.6763	NPC476202
Remote Similarity	0.6762	NPC206900
Remote Similarity	0.6762	NPC82763
Remote Similarity	0.6762	NPC1820
Remote Similarity	0.6761	NPC272706
Remote Similarity	0.6761	NPC281629
Remote Similarity	0.6758	NPC90185
Remote Similarity	0.6757	NPC316181
Remote Similarity	0.6757	NPC321166
Remote Similarity	0.6757	NPC74562
Remote Similarity	0.6757	NPC151781
Remote Similarity	0.6752	NPC476995
Remote Similarity	0.6748	NPC32154
Remote Similarity	0.6746	NPC116465
Remote Similarity	0.6746	NPC212237
Remote Similarity	0.6745	NPC29472
Remote Similarity	0.6744	NPC25897
Remote Similarity	0.6743	NPC261388
Remote Similarity	0.6738	NPC231572
Remote Similarity	0.6734	NPC247251
Remote Similarity	0.6734	NPC179250
Remote Similarity	0.6734	NPC50380
Remote Similarity	0.6732	NPC265383
Remote Similarity	0.6732	NPC5167
Remote Similarity	0.673	NPC114039
Remote Similarity	0.673	NPC206109
Remote Similarity	0.6729	NPC17677
Remote Similarity	0.6729	NPC50548
Remote Similarity	0.6729	NPC293624
Remote Similarity	0.6728	NPC207971
Remote Similarity	0.6726	NPC54066
Remote Similarity	0.672	NPC126637

Drug Structure

NPD7263 OpenBabel08211711362D 41 43 0 0 0 0 0 0 0 0999 V2000 -5.1962 7.0000 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 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 -2.5981 -1.5000 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 0.0000 -3.0000 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 2.5981 -3.5000 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 1.7321 -3.0000 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 -1.7321 -0.0000 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 3.4641 -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 -0.8660 -3.5000 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 3.4641 -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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 31 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 24 2 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 31 1 0 0 0 0 23 27 2 0 0 0 0 23 36 1 0 0 0 0 24 27 1 0 0 0 0 24 37 1 0 0 0 0 25 30 2 3 0 0 0 25 32 1 0 0 0 0 26 28 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 29 31 1 0 0 0 0 29 35 2 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003529
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	524.25
ALogP	-3.1782
MLogP	3.66
XLogP	6.258
HDA	6
HBD	3
Rotatable Bonds	20
TPSA	121.05
RO5 Violation	2