NPASS drugs

Drug Information

Drug ID:	NPD6261
Drug Name:	BNP 1350
Molecular Formula:	C25H28N2O4Si
Canonical SMILES:	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)CC[Si](C)(C)C
Standard InCHI:	InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1
Standard InCHIKey:	POADTFBBIXOWFJ-VWLOTQADSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6261

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	187
0.1-0.2	1231
0.2-0.3	5959
0.3-0.4	13786
0.4-0.5	6383
0.5-0.6	2126
0.6-0.7	1135
0.7-0.8	71
0.8-0.85	2
0.85-0.9	5
0.9-0.95	4
0.95-1	1

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	0.9657	NPC129909
High Similarity	0.9322	NPC61435
High Similarity	0.9318	NPC311858
High Similarity	0.9286	NPC192674
High Similarity	0.9205	NPC470003
High Similarity	0.892	NPC28848
High Similarity	0.892	NPC14325
High Similarity	0.8667	NPC316181
High Similarity	0.8667	NPC151781
High Similarity	0.8667	NPC74562
Intermediate Similarity	0.8408	NPC128115
Intermediate Similarity	0.8182	NPC477548
Intermediate Similarity	0.773	NPC65080
Intermediate Similarity	0.7632	NPC24864
Intermediate Similarity	0.7418	NPC281094
Intermediate Similarity	0.735	NPC57994
Intermediate Similarity	0.735	NPC289299
Intermediate Similarity	0.7327	NPC212213
Intermediate Similarity	0.7327	NPC239954
Intermediate Similarity	0.7313	NPC245916
Intermediate Similarity	0.7295	NPC474905
Intermediate Similarity	0.7254	NPC326575
Intermediate Similarity	0.7247	NPC238499
Intermediate Similarity	0.7241	NPC168911
Intermediate Similarity	0.7233	NPC476115
Intermediate Similarity	0.7222	NPC472323
Intermediate Similarity	0.7206	NPC241024
Intermediate Similarity	0.7186	NPC175474
Intermediate Similarity	0.7184	NPC123019
Intermediate Similarity	0.7178	NPC19692
Intermediate Similarity	0.7178	NPC220151
Intermediate Similarity	0.7172	NPC66210
Intermediate Similarity	0.7164	NPC55493
Intermediate Similarity	0.7163	NPC277350
Intermediate Similarity	0.7158	NPC470509
Intermediate Similarity	0.7143	NPC478186
Intermediate Similarity	0.7143	NPC478182
Intermediate Similarity	0.7136	NPC471944
Intermediate Similarity	0.7129	NPC198673
Intermediate Similarity	0.7128	NPC12649
Intermediate Similarity	0.7121	NPC79062
Intermediate Similarity	0.7121	NPC472107
Intermediate Similarity	0.7116	NPC82070
Intermediate Similarity	0.7113	NPC24594
Intermediate Similarity	0.7113	NPC472122
Intermediate Similarity	0.7107	NPC472104
Intermediate Similarity	0.71	NPC102338
Intermediate Similarity	0.71	NPC196251
Intermediate Similarity	0.71	NPC111602
Intermediate Similarity	0.71	NPC63199
Intermediate Similarity	0.7097	NPC471458
Intermediate Similarity	0.7092	NPC15840
Intermediate Similarity	0.709	NPC194881
Intermediate Similarity	0.7088	NPC470440
Intermediate Similarity	0.7087	NPC312870
Intermediate Similarity	0.7087	NPC199851
Intermediate Similarity	0.7087	NPC254240
Intermediate Similarity	0.7087	NPC294909
Intermediate Similarity	0.7087	NPC128265
Intermediate Similarity	0.7085	NPC478077
Intermediate Similarity	0.7083	NPC52254
Intermediate Similarity	0.7073	NPC52557
Intermediate Similarity	0.7071	NPC258480
Intermediate Similarity	0.7071	NPC472119
Intermediate Similarity	0.7042	NPC235900
Intermediate Similarity	0.7041	NPC133261
Intermediate Similarity	0.7037	NPC174788
Intermediate Similarity	0.7035	NPC280290
Intermediate Similarity	0.703	NPC472097
Intermediate Similarity	0.7024	NPC469736
Intermediate Similarity	0.7023	NPC476114
Intermediate Similarity	0.7021	NPC299594
Intermediate Similarity	0.7017	NPC277157
Intermediate Similarity	0.7009	NPC472435
Intermediate Similarity	0.7005	NPC187827
Intermediate Similarity	0.7005	NPC81654
Intermediate Similarity	0.7005	NPC79129
Intermediate Similarity	0.7005	NPC249150
Intermediate Similarity	0.7005	NPC91179
Intermediate Similarity	0.7005	NPC195461
Intermediate Similarity	0.7005	NPC313985
Intermediate Similarity	0.7005	NPC49196
Intermediate Similarity	0.7005	NPC472105
Remote Similarity	0.6995	NPC472113
Remote Similarity	0.6984	NPC293487
Remote Similarity	0.6977	NPC477979
Remote Similarity	0.6977	NPC471284
Remote Similarity	0.6976	NPC102592
Remote Similarity	0.6976	NPC79356
Remote Similarity	0.697	NPC113626
Remote Similarity	0.6963	NPC478184
Remote Similarity	0.696	NPC470784
Remote Similarity	0.696	NPC474183
Remote Similarity	0.696	NPC470785
Remote Similarity	0.6959	NPC470498
Remote Similarity	0.6957	NPC32200
Remote Similarity	0.6955	NPC475271
Remote Similarity	0.6954	NPC270009
Remote Similarity	0.6947	NPC473320
Remote Similarity	0.6946	NPC473763
Remote Similarity	0.6946	NPC117244
Remote Similarity	0.6938	NPC295898
Remote Similarity	0.6935	NPC472110
Remote Similarity	0.6935	NPC472108
Remote Similarity	0.6935	NPC143533
Remote Similarity	0.6935	NPC472444
Remote Similarity	0.6935	NPC139291
Remote Similarity	0.6935	NPC472109
Remote Similarity	0.6931	NPC46413
Remote Similarity	0.693	NPC317752
Remote Similarity	0.6923	NPC161861
Remote Similarity	0.6923	NPC214428
Remote Similarity	0.6923	NPC470497
Remote Similarity	0.692	NPC472436
Remote Similarity	0.6919	NPC238457
Remote Similarity	0.6916	NPC184680
Remote Similarity	0.6915	NPC470507
Remote Similarity	0.6912	NPC96131
Remote Similarity	0.6912	NPC312645
Remote Similarity	0.6908	NPC149708
Remote Similarity	0.6908	NPC470499
Remote Similarity	0.6908	NPC102008
Remote Similarity	0.6908	NPC474916
Remote Similarity	0.6908	NPC50503
Remote Similarity	0.6904	NPC211997
Remote Similarity	0.6904	NPC234987
Remote Similarity	0.69	NPC228835
Remote Similarity	0.69	NPC21429
Remote Similarity	0.6897	NPC314333
Remote Similarity	0.6897	NPC472112
Remote Similarity	0.6891	NPC478183
Remote Similarity	0.6888	NPC469938
Remote Similarity	0.6885	NPC20144
Remote Similarity	0.6884	NPC318299
Remote Similarity	0.6882	NPC37548
Remote Similarity	0.6875	NPC271734
Remote Similarity	0.6875	NPC8104
Remote Similarity	0.6869	NPC472443
Remote Similarity	0.6869	NPC11126
Remote Similarity	0.6866	NPC133003
Remote Similarity	0.6866	NPC62510
Remote Similarity	0.6859	NPC81229
Remote Similarity	0.6859	NPC255229
Remote Similarity	0.6853	NPC84347
Remote Similarity	0.6853	NPC134586
Remote Similarity	0.685	NPC469358
Remote Similarity	0.684	NPC313796
Remote Similarity	0.684	NPC315638
Remote Similarity	0.684	NPC313345
Remote Similarity	0.684	NPC314855
Remote Similarity	0.6837	NPC472123
Remote Similarity	0.6833	NPC155444
Remote Similarity	0.6832	NPC17273
Remote Similarity	0.6832	NPC141612
Remote Similarity	0.6832	NPC135601
Remote Similarity	0.6828	NPC263937
Remote Similarity	0.6828	NPC94428
Remote Similarity	0.6823	NPC478185
Remote Similarity	0.6821	NPC91895
Remote Similarity	0.6821	NPC32534
Remote Similarity	0.6814	NPC89987
Remote Similarity	0.6813	NPC104483
Remote Similarity	0.6812	NPC472116
Remote Similarity	0.681	NPC300183
Remote Similarity	0.6809	NPC14812
Remote Similarity	0.6808	NPC314297
Remote Similarity	0.6808	NPC315545
Remote Similarity	0.6806	NPC264176
Remote Similarity	0.6792	NPC314648
Remote Similarity	0.6791	NPC314834
Remote Similarity	0.6791	NPC187951
Remote Similarity	0.6788	NPC271797
Remote Similarity	0.6788	NPC21174
Remote Similarity	0.6787	NPC2395
Remote Similarity	0.6786	NPC158129
Remote Similarity	0.6786	NPC6982
Remote Similarity	0.6784	NPC323198
Remote Similarity	0.6784	NPC248462
Remote Similarity	0.6784	NPC323752
Remote Similarity	0.6774	NPC89508
Remote Similarity	0.6771	NPC473449
Remote Similarity	0.6769	NPC317430
Remote Similarity	0.6766	NPC470205
Remote Similarity	0.6765	NPC34271
Remote Similarity	0.6761	NPC317373
Remote Similarity	0.6757	NPC242556
Remote Similarity	0.6753	NPC99891
Remote Similarity	0.6751	NPC34508
Remote Similarity	0.675	NPC73994
Remote Similarity	0.6749	NPC194040
Remote Similarity	0.6749	NPC90415
Remote Similarity	0.6745	NPC200836
Remote Similarity	0.6745	NPC53144
Remote Similarity	0.6744	NPC478158
Remote Similarity	0.6743	NPC478157
Remote Similarity	0.6742	NPC61813
Remote Similarity	0.6742	NPC472099
Remote Similarity	0.6738	NPC472434
Remote Similarity	0.6737	NPC38736
Remote Similarity	0.6733	NPC203635

Drug Structure

NPD6261 OpenBabel08211709092D 33 37 0 0 1 0 0 0 0 0999 V2000 -4.7487 -4.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7642 -4.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 -3.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -4.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 -2.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -4.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 -4.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 -2.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1881 -2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2899 -3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -3.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 -3.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -3.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -2.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9674 -3.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1795 -3.8358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1481 -4.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -2.6474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 -1.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9002 -3.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 -4.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 -2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -6.3644 -5.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 2 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 32 1 0 0 0 0 12 19 1 0 0 0 0 12 21 2 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 5 1 1 0 0 0 25 30 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002635; DNCL002206
DrugBank	DB05806
ChEMBL	CHEMBL1997373
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	148202
ChEBI
CAS Number	203923-89-1

Drug Properties

Molecular Weight	448.18
ALogP	1.2561
MLogP	3.44
XLogP	4.017
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	79.73
RO5 Violation	0