NPASS drugs

Drug Information

Drug ID:	NPD7632
Drug Name:	TD-1414
Molecular Formula:	C31H47BrO6
Canonical SMILES:	CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)O)CCC(=C(C)C)Br)C[C@H]([C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)O)C
Standard InCHI:	InChI=1S/C31H47BrO6/c1-16(2)22(32)9-8-19(28(36)37)26-21-14-24(35)27-29(5)12-11-23(34)17(3)20(29)10-13-30(27,6)31(21,7)15-25(26)38-18(4)33/h17,20-21,23-25,27,34-35H,8-15H2,1-7H3,(H,36,37)/b26-19-/t17-,20-,21-,23+,24+,25-,27-,29-,30-,31-/m0/s1
Standard InCHIKey:	PTIOJMPPJQFFTQ-HPNLMJCRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7632

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	156
0.1-0.2	897
0.2-0.3	3068
0.3-0.4	5578
0.4-0.5	10428
0.5-0.6	4539
0.6-0.7	4716
0.7-0.8	1469
0.8-0.85	37
0.85-0.9	1
0.9-0.95	1
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
High Similarity	0.9175	NPC251680
High Similarity	0.8558	NPC88701
Intermediate Similarity	0.8333	NPC222875
Intermediate Similarity	0.8333	NPC268829
Intermediate Similarity	0.8333	NPC247701
Intermediate Similarity	0.8333	NPC25177
Intermediate Similarity	0.8333	NPC295110
Intermediate Similarity	0.83	NPC7124
Intermediate Similarity	0.8252	NPC165250
Intermediate Similarity	0.8173	NPC187302
Intermediate Similarity	0.8173	NPC196471
Intermediate Similarity	0.8173	NPC471208
Intermediate Similarity	0.8173	NPC189588
Intermediate Similarity	0.8173	NPC97487
Intermediate Similarity	0.8173	NPC10232
Intermediate Similarity	0.8173	NPC160583
Intermediate Similarity	0.8137	NPC218107
Intermediate Similarity	0.8137	NPC325229
Intermediate Similarity	0.8137	NPC275086
Intermediate Similarity	0.8081	NPC41239
Intermediate Similarity	0.8058	NPC476767
Intermediate Similarity	0.8058	NPC201406
Intermediate Similarity	0.8058	NPC307954
Intermediate Similarity	0.8058	NPC471041
Intermediate Similarity	0.8039	NPC175351
Intermediate Similarity	0.8039	NPC121402
Intermediate Similarity	0.8039	NPC151681
Intermediate Similarity	0.8039	NPC51499
Intermediate Similarity	0.8039	NPC253826
Intermediate Similarity	0.8039	NPC224356
Intermediate Similarity	0.8039	NPC132753
Intermediate Similarity	0.8037	NPC325054
Intermediate Similarity	0.8019	NPC119855
Intermediate Similarity	0.8019	NPC186668
Intermediate Similarity	0.8019	NPC220217
Intermediate Similarity	0.8	NPC472641
Intermediate Similarity	0.8	NPC112009
Intermediate Similarity	0.8	NPC472640
Intermediate Similarity	0.8	NPC472821
Intermediate Similarity	0.7981	NPC471412
Intermediate Similarity	0.7963	NPC31522
Intermediate Similarity	0.7941	NPC472363
Intermediate Similarity	0.7941	NPC234993
Intermediate Similarity	0.7941	NPC472362
Intermediate Similarity	0.7941	NPC134072
Intermediate Similarity	0.7941	NPC154526
Intermediate Similarity	0.7921	NPC57117
Intermediate Similarity	0.7921	NPC105490
Intermediate Similarity	0.7917	NPC32223
Intermediate Similarity	0.7905	NPC281702
Intermediate Similarity	0.79	NPC477574
Intermediate Similarity	0.79	NPC329842
Intermediate Similarity	0.79	NPC78594
Intermediate Similarity	0.79	NPC234335
Intermediate Similarity	0.789	NPC179642
Intermediate Similarity	0.7885	NPC471413
Intermediate Similarity	0.7885	NPC144660
Intermediate Similarity	0.7885	NPC299971
Intermediate Similarity	0.787	NPC189075
Intermediate Similarity	0.787	NPC90946
Intermediate Similarity	0.787	NPC300614
Intermediate Similarity	0.787	NPC275539
Intermediate Similarity	0.7864	NPC122294
Intermediate Similarity	0.7864	NPC320306
Intermediate Similarity	0.7857	NPC196931
Intermediate Similarity	0.7857	NPC469794
Intermediate Similarity	0.7857	NPC72772
Intermediate Similarity	0.7843	NPC279974
Intermediate Similarity	0.783	NPC474822
Intermediate Similarity	0.783	NPC95899
Intermediate Similarity	0.783	NPC478057
Intermediate Similarity	0.783	NPC36688
Intermediate Similarity	0.783	NPC180204
Intermediate Similarity	0.7822	NPC38232
Intermediate Similarity	0.7822	NPC7349
Intermediate Similarity	0.7822	NPC476304
Intermediate Similarity	0.78	NPC161638
Intermediate Similarity	0.78	NPC78973
Intermediate Similarity	0.78	NPC472642
Intermediate Similarity	0.7798	NPC475030
Intermediate Similarity	0.7788	NPC119036
Intermediate Similarity	0.7788	NPC57079
Intermediate Similarity	0.7788	NPC16021
Intermediate Similarity	0.7788	NPC108368
Intermediate Similarity	0.7778	NPC469318
Intermediate Similarity	0.7778	NPC110496
Intermediate Similarity	0.7778	NPC473173
Intermediate Similarity	0.7767	NPC276103
Intermediate Similarity	0.7767	NPC54248
Intermediate Similarity	0.7757	NPC28656
Intermediate Similarity	0.7748	NPC470063
Intermediate Similarity	0.7745	NPC471720
Intermediate Similarity	0.7745	NPC279410
Intermediate Similarity	0.7745	NPC119562
Intermediate Similarity	0.7745	NPC184870
Intermediate Similarity	0.7745	NPC474922
Intermediate Similarity	0.7745	NPC476186
Intermediate Similarity	0.7745	NPC201725
Intermediate Similarity	0.7736	NPC476769
Intermediate Similarity	0.7736	NPC109195
Intermediate Similarity	0.7736	NPC162973
Intermediate Similarity	0.7736	NPC155332
Intermediate Similarity	0.7736	NPC32577
Intermediate Similarity	0.7736	NPC475038
Intermediate Similarity	0.7736	NPC114540
Intermediate Similarity	0.7736	NPC295791
Intermediate Similarity	0.7736	NPC22388
Intermediate Similarity	0.7736	NPC476081
Intermediate Similarity	0.7727	NPC103491
Intermediate Similarity	0.7723	NPC74296
Intermediate Similarity	0.7723	NPC110923
Intermediate Similarity	0.7723	NPC130840
Intermediate Similarity	0.7714	NPC324841
Intermediate Similarity	0.7714	NPC117685
Intermediate Similarity	0.7714	NPC266955
Intermediate Similarity	0.7714	NPC327431
Intermediate Similarity	0.77	NPC472240
Intermediate Similarity	0.77	NPC262858
Intermediate Similarity	0.7692	NPC231751
Intermediate Similarity	0.7685	NPC266570
Intermediate Similarity	0.7685	NPC472818
Intermediate Similarity	0.7679	NPC962
Intermediate Similarity	0.767	NPC329435
Intermediate Similarity	0.767	NPC471915
Intermediate Similarity	0.767	NPC111273
Intermediate Similarity	0.767	NPC276110
Intermediate Similarity	0.7664	NPC55872
Intermediate Similarity	0.7664	NPC45897
Intermediate Similarity	0.7664	NPC159533
Intermediate Similarity	0.7664	NPC473523
Intermediate Similarity	0.7664	NPC281378
Intermediate Similarity	0.7664	NPC85742
Intermediate Similarity	0.7664	NPC476237
Intermediate Similarity	0.7664	NPC120321
Intermediate Similarity	0.7664	NPC222153
Intermediate Similarity	0.7653	NPC253604
Intermediate Similarity	0.7653	NPC474013
Intermediate Similarity	0.7652	NPC475041
Intermediate Similarity	0.7652	NPC230513
Intermediate Similarity	0.7647	NPC99653
Intermediate Similarity	0.7647	NPC110022
Intermediate Similarity	0.7647	NPC472303
Intermediate Similarity	0.7647	NPC139692
Intermediate Similarity	0.7642	NPC11974
Intermediate Similarity	0.7642	NPC475617
Intermediate Similarity	0.7642	NPC471075
Intermediate Similarity	0.7642	NPC115899
Intermediate Similarity	0.7636	NPC77947
Intermediate Similarity	0.7636	NPC286174
Intermediate Similarity	0.7632	NPC55296
Intermediate Similarity	0.7624	NPC53890
Intermediate Similarity	0.7624	NPC232202
Intermediate Similarity	0.7624	NPC123252
Intermediate Similarity	0.7624	NPC194485
Intermediate Similarity	0.7624	NPC219937
Intermediate Similarity	0.7615	NPC472820
Intermediate Similarity	0.7615	NPC67321
Intermediate Similarity	0.7615	NPC471205
Intermediate Similarity	0.7615	NPC473037
Intermediate Similarity	0.7615	NPC187435
Intermediate Similarity	0.76	NPC160304
Intermediate Similarity	0.7596	NPC190713
Intermediate Similarity	0.7596	NPC195366
Intermediate Similarity	0.7596	NPC250757
Intermediate Similarity	0.7596	NPC304899
Intermediate Similarity	0.7596	NPC242848
Intermediate Similarity	0.7596	NPC202833
Intermediate Similarity	0.7596	NPC114743
Intermediate Similarity	0.7596	NPC29952
Intermediate Similarity	0.7596	NPC301534
Intermediate Similarity	0.7596	NPC253115
Intermediate Similarity	0.7593	NPC473543
Intermediate Similarity	0.7593	NPC472819
Intermediate Similarity	0.7589	NPC90952
Intermediate Similarity	0.7589	NPC194951
Intermediate Similarity	0.7589	NPC12046
Intermediate Similarity	0.7589	NPC476163
Intermediate Similarity	0.7586	NPC114939
Intermediate Similarity	0.7586	NPC268530
Intermediate Similarity	0.7586	NPC41123
Intermediate Similarity	0.7586	NPC154491
Intermediate Similarity	0.7586	NPC145074
Intermediate Similarity	0.7576	NPC131813
Intermediate Similarity	0.7573	NPC91010
Intermediate Similarity	0.7573	NPC3359
Intermediate Similarity	0.7573	NPC47853
Intermediate Similarity	0.757	NPC137430
Intermediate Similarity	0.757	NPC273005
Intermediate Similarity	0.757	NPC475344
Intermediate Similarity	0.757	NPC469606
Intermediate Similarity	0.757	NPC476471
Intermediate Similarity	0.757	NPC31058
Intermediate Similarity	0.757	NPC170615
Intermediate Similarity	0.757	NPC293753
Intermediate Similarity	0.757	NPC234892
Intermediate Similarity	0.7568	NPC129689
Intermediate Similarity	0.7568	NPC16270
Intermediate Similarity	0.7565	NPC113448
Intermediate Similarity	0.7551	NPC102048
Intermediate Similarity	0.7551	NPC299963

Drug Structure

NPD7632 OpenBabel08211712022D 41 44 0 0 1 0 0 0 0 0999 V2000 0.6764 5.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 5.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -2.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 3.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 -0.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 4.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -1.9167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4476 1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 2.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -1.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1896 3.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 -1.4371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6605 0.9587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6599 0.9578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8308 1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5431 3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -0.4787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8305 -0.4792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9016 3.2840 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 0.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9814 -1.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 1.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 3.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 2.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 1.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 -1.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 2.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 3.3805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 4 18 1 0 0 0 0 6 30 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 17 3 1 1 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 33 2 0 0 0 0 18 38 1 0 0 0 0 19 26 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 6 0 0 0 21 26 1 0 0 0 0 21 31 1 6 0 0 0 22 32 1 0 0 0 0 23 34 1 1 0 0 0 24 27 1 0 0 0 0 24 35 1 1 0 0 0 25 26 1 0 0 0 0 25 38 1 6 0 0 0 27 29 1 1 0 0 0 27 30 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 5 1 6 0 0 0 30 31 1 6 0 0 0 31 7 1 6 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008089
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	594.26
ALogP	2.075
MLogP	4.1
XLogP	5.272
HDA	6
HBD	3
Rotatable Bonds	17
TPSA	104.06
RO5 Violation	1