NPASS drugs

Drug Information

Drug ID:	NPD7690
Drug Name:
Molecular Formula:	C32H36BrN5O8
Canonical SMILES:	COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N1C[C@H](c2c1cc(OC(=O)N1CCN(CC1)C)c1c2c(C(=O)OC)c([nH]1)C)CBr
Standard InCHI:	InChI=1S/C32H36BrN5O8/c1-16-23(31(40)45-6)25-24-18(14-33)15-38(20(24)13-21(27(25)34-16)46-32(41)37-9-7-36(2)8-10-37)30(39)19-11-17-12-22(42-3)28(43-4)29(44-5)26(17)35-19/h11-13,18,34-35H,7-10,14-15H2,1-6H3/t18-/m1/s1
Standard InCHIKey:	QRMNENFZDDYDEF-GOSISDBHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7690

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	567
0.1-0.2	3042
0.2-0.3	9710
0.3-0.4	5180
0.4-0.5	9597
0.5-0.6	1946
0.6-0.7	771
0.7-0.8	75
0.8-0.85	0
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	0.9111	NPC207620
High Similarity	0.8664	NPC169716
Intermediate Similarity	0.7847	NPC315634
Intermediate Similarity	0.7847	NPC88923
Intermediate Similarity	0.7847	NPC100734
Intermediate Similarity	0.7808	NPC315499
Intermediate Similarity	0.7701	NPC191489
Intermediate Similarity	0.7664	NPC284685
Intermediate Similarity	0.7619	NPC303374
Intermediate Similarity	0.7527	NPC53534
Intermediate Similarity	0.7429	NPC152620
Intermediate Similarity	0.7407	NPC148889
Intermediate Similarity	0.7314	NPC470042
Intermediate Similarity	0.7293	NPC194740
Intermediate Similarity	0.7283	NPC203373
Intermediate Similarity	0.7276	NPC478083
Intermediate Similarity	0.7246	NPC173250
Intermediate Similarity	0.7239	NPC474688
Intermediate Similarity	0.7238	NPC473639
Intermediate Similarity	0.7238	NPC101312
Intermediate Similarity	0.7236	NPC120239
Intermediate Similarity	0.722	NPC165964
Intermediate Similarity	0.7216	NPC475844
Intermediate Similarity	0.7214	NPC120513
Intermediate Similarity	0.7214	NPC318068
Intermediate Similarity	0.7206	NPC101350
Intermediate Similarity	0.7199	NPC89549
Intermediate Similarity	0.7186	NPC288987
Intermediate Similarity	0.7184	NPC270515
Intermediate Similarity	0.718	NPC21638
Intermediate Similarity	0.7176	NPC305984
Intermediate Similarity	0.7175	NPC260434
Intermediate Similarity	0.717	NPC144452
Intermediate Similarity	0.7169	NPC184680
Intermediate Similarity	0.7169	NPC235685
Intermediate Similarity	0.7163	NPC129897
Intermediate Similarity	0.7159	NPC323969
Intermediate Similarity	0.7143	NPC470785
Intermediate Similarity	0.7133	NPC196449
Intermediate Similarity	0.7133	NPC314222
Intermediate Similarity	0.7133	NPC67401
Intermediate Similarity	0.7133	NPC181081
Intermediate Similarity	0.7133	NPC260909
Intermediate Similarity	0.7127	NPC113455
Intermediate Similarity	0.7123	NPC132385
Intermediate Similarity	0.7117	NPC476258
Intermediate Similarity	0.7117	NPC304837
Intermediate Similarity	0.7113	NPC215837
Intermediate Similarity	0.7106	NPC15801
Intermediate Similarity	0.7103	NPC471303
Intermediate Similarity	0.7101	NPC208364
Intermediate Similarity	0.71	NPC66777
Intermediate Similarity	0.71	NPC274640
Intermediate Similarity	0.71	NPC471762
Intermediate Similarity	0.7097	NPC26543
Intermediate Similarity	0.7096	NPC39370
Intermediate Similarity	0.7096	NPC34770
Intermediate Similarity	0.7088	NPC209981
Intermediate Similarity	0.7086	NPC1608
Intermediate Similarity	0.7085	NPC473186
Intermediate Similarity	0.708	NPC82472
Intermediate Similarity	0.7071	NPC473188
Intermediate Similarity	0.7065	NPC166712
Intermediate Similarity	0.7063	NPC478078
Intermediate Similarity	0.7063	NPC157931
Intermediate Similarity	0.7055	NPC475816
Intermediate Similarity	0.7055	NPC237901
Intermediate Similarity	0.7055	NPC195788
Intermediate Similarity	0.7028	NPC230683
Intermediate Similarity	0.7021	NPC329982
Intermediate Similarity	0.7021	NPC244543
Intermediate Similarity	0.7019	NPC303658
Intermediate Similarity	0.7018	NPC470784
Intermediate Similarity	0.7011	NPC473800
Intermediate Similarity	0.7007	NPC258048
Intermediate Similarity	0.7007	NPC272549
Intermediate Similarity	0.7	NPC257851
Remote Similarity	0.6993	NPC41501
Remote Similarity	0.6993	NPC168922
Remote Similarity	0.6989	NPC58209
Remote Similarity	0.6985	NPC217176
Remote Similarity	0.6974	NPC311906
Remote Similarity	0.6971	NPC253675
Remote Similarity	0.6971	NPC160113
Remote Similarity	0.6971	NPC476220
Remote Similarity	0.6968	NPC477066
Remote Similarity	0.6966	NPC225279
Remote Similarity	0.6964	NPC17437
Remote Similarity	0.696	NPC102593
Remote Similarity	0.696	NPC196718
Remote Similarity	0.6958	NPC185197
Remote Similarity	0.6953	NPC81939
Remote Similarity	0.6945	NPC154922
Remote Similarity	0.6943	NPC152768
Remote Similarity	0.6943	NPC148183
Remote Similarity	0.6942	NPC478082
Remote Similarity	0.6942	NPC477067
Remote Similarity	0.6942	NPC478081
Remote Similarity	0.694	NPC63971
Remote Similarity	0.694	NPC91868
Remote Similarity	0.6934	NPC284888
Remote Similarity	0.6934	NPC329631
Remote Similarity	0.6934	NPC282346
Remote Similarity	0.6929	NPC475666
Remote Similarity	0.6929	NPC208084
Remote Similarity	0.6926	NPC231924
Remote Similarity	0.6923	NPC216369
Remote Similarity	0.6918	NPC188400
Remote Similarity	0.6918	NPC160100
Remote Similarity	0.6909	NPC182222
Remote Similarity	0.6898	NPC474192
Remote Similarity	0.6898	NPC54803
Remote Similarity	0.6898	NPC475720
Remote Similarity	0.6898	NPC321592
Remote Similarity	0.6897	NPC227824
Remote Similarity	0.6892	NPC45048
Remote Similarity	0.689	NPC137353
Remote Similarity	0.6889	NPC122436
Remote Similarity	0.6886	NPC223409
Remote Similarity	0.6886	NPC322135
Remote Similarity	0.6882	NPC473540
Remote Similarity	0.6875	NPC140296
Remote Similarity	0.6875	NPC34580
Remote Similarity	0.6875	NPC124920
Remote Similarity	0.6875	NPC304307
Remote Similarity	0.6875	NPC118559
Remote Similarity	0.6875	NPC261251
Remote Similarity	0.6873	NPC473182
Remote Similarity	0.6868	NPC39500
Remote Similarity	0.6861	NPC474701
Remote Similarity	0.6861	NPC476999
Remote Similarity	0.6859	NPC473183
Remote Similarity	0.6858	NPC279589
Remote Similarity	0.685	NPC100547
Remote Similarity	0.6848	NPC90875
Remote Similarity	0.6846	NPC49672
Remote Similarity	0.684	NPC472099
Remote Similarity	0.6838	NPC214142
Remote Similarity	0.6838	NPC315467
Remote Similarity	0.6836	NPC233334
Remote Similarity	0.6833	NPC124313
Remote Similarity	0.6833	NPC160898
Remote Similarity	0.6831	NPC133609
Remote Similarity	0.6828	NPC96321
Remote Similarity	0.6828	NPC473041
Remote Similarity	0.6828	NPC9482
Remote Similarity	0.6827	NPC51388
Remote Similarity	0.6825	NPC95240
Remote Similarity	0.6821	NPC84164
Remote Similarity	0.6821	NPC207283
Remote Similarity	0.6818	NPC478080
Remote Similarity	0.6815	NPC478009
Remote Similarity	0.6815	NPC280799
Remote Similarity	0.6812	NPC473105
Remote Similarity	0.6809	NPC72715
Remote Similarity	0.6809	NPC178858
Remote Similarity	0.68	NPC14288
Remote Similarity	0.6791	NPC169402
Remote Similarity	0.6787	NPC473184
Remote Similarity	0.6779	NPC477979
Remote Similarity	0.6775	NPC469554
Remote Similarity	0.6775	NPC101543
Remote Similarity	0.6775	NPC49547
Remote Similarity	0.6768	NPC4687
Remote Similarity	0.6768	NPC321428
Remote Similarity	0.6766	NPC184408
Remote Similarity	0.6754	NPC36405
Remote Similarity	0.6748	NPC189079
Remote Similarity	0.6743	NPC116701
Remote Similarity	0.6742	NPC236668
Remote Similarity	0.674	NPC179287
Remote Similarity	0.6739	NPC475253
Remote Similarity	0.673	NPC300156
Remote Similarity	0.6728	NPC280272
Remote Similarity	0.6727	NPC33064
Remote Similarity	0.6727	NPC245055
Remote Similarity	0.6727	NPC325976
Remote Similarity	0.6726	NPC119134
Remote Similarity	0.6725	NPC218388
Remote Similarity	0.6725	NPC161801
Remote Similarity	0.6717	NPC325297
Remote Similarity	0.6716	NPC146976
Remote Similarity	0.6716	NPC116238
Remote Similarity	0.6716	NPC54066
Remote Similarity	0.6715	NPC207686
Remote Similarity	0.6714	NPC208522
Remote Similarity	0.6714	NPC78609
Remote Similarity	0.6713	NPC183537
Remote Similarity	0.6704	NPC472098
Remote Similarity	0.6704	NPC195120
Remote Similarity	0.6704	NPC87560
Remote Similarity	0.6703	NPC108342
Remote Similarity	0.6703	NPC24019
Remote Similarity	0.6702	NPC124300
Remote Similarity	0.6701	NPC478010
Remote Similarity	0.6692	NPC199667
Remote Similarity	0.6692	NPC132539
Remote Similarity	0.6691	NPC473185
Remote Similarity	0.6691	NPC60621
Remote Similarity	0.6691	NPC322064

Drug Structure

NPD7690 OpenBabel08211712032D 48 53 0 0 1 0 0 0 0 0999 V2000 -6.9511 -6.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4448 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0746 -7.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5788 -0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7128 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7128 -1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8467 0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 -5.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -3.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4511 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 -4.2551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1444 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1147 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4566 -5.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 -3.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 -4.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1147 -3.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 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 -3.1226 -1.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 -6.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9807 -1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -5.4141 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.8578 -4.6153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5788 0.0539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8467 -0.9461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 -2.6371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 -5.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1147 -0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -1.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0964 -7.1185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9807 -2.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8360 -4.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 0.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 36 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 23 2 0 0 0 0 16 34 1 0 0 0 0 17 26 1 0 0 0 0 18 14 1 1 0 0 0 18 24 1 0 0 0 0 19 30 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 27 2 0 0 0 0 21 46 1 0 0 0 0 22 28 2 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 26 29 2 0 0 0 0 26 35 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 38 1 0 0 0 0 30 39 2 0 0 0 0 31 40 2 0 0 0 0 31 45 1 0 0 0 0 32 37 1 0 0 0 0 32 41 2 0 0 0 0 32 46 1 0 0 0 0 34 47 1 0 0 0 0 35 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001936
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	697.17
ALogP	-0.4965
MLogP	3.44
XLogP	2.739
HDA	9
HBD	2
Rotatable Bonds	18
TPSA	138.66
RO5 Violation	1