NPASS drugs

Drug Information

Drug ID:	NPD4791
Drug Name:
Molecular Formula:	C21H33BN6O5
Canonical SMILES:	NC(=N)NCCC[C@@H](B(O)O)N=C([C@@H]1CCCN1C(=O)[C@H](N=C(O)C)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
Standard InCHIKey:	FXFYPTZERULUBS-SQNIBIBYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4791

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	113
0.1-0.2	941
0.2-0.3	6638
0.3-0.4	15656
0.4-0.5	5831
0.5-0.6	1257
0.6-0.7	314
0.7-0.8	128
0.8-0.85	11
0.85-0.9	1
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
High Similarity	0.8661	NPC200964
Intermediate Similarity	0.844	NPC311658
Intermediate Similarity	0.8203	NPC14672
Intermediate Similarity	0.8203	NPC315276
Intermediate Similarity	0.8203	NPC285926
Intermediate Similarity	0.8201	NPC132636
Intermediate Similarity	0.8182	NPC6975
Intermediate Similarity	0.8088	NPC200589
Intermediate Similarity	0.803	NPC71684
Intermediate Similarity	0.803	NPC202521
Intermediate Similarity	0.8029	NPC255447
Intermediate Similarity	0.8015	NPC111428
Intermediate Similarity	0.7986	NPC141050
Intermediate Similarity	0.7955	NPC476990
Intermediate Similarity	0.7933	NPC324850
Intermediate Similarity	0.7929	NPC314835
Intermediate Similarity	0.7926	NPC101719
Intermediate Similarity	0.7883	NPC473322
Intermediate Similarity	0.7863	NPC470545
Intermediate Similarity	0.7857	NPC248283
Intermediate Similarity	0.7852	NPC222466
Intermediate Similarity	0.7836	NPC252878
Intermediate Similarity	0.7803	NPC470546
Intermediate Similarity	0.7786	NPC470544
Intermediate Similarity	0.7778	NPC46427
Intermediate Similarity	0.7778	NPC474082
Intermediate Similarity	0.7778	NPC175726
Intermediate Similarity	0.777	NPC130309
Intermediate Similarity	0.7769	NPC33742
Intermediate Similarity	0.7756	NPC129486
Intermediate Similarity	0.7756	NPC280022
Intermediate Similarity	0.774	NPC314114
Intermediate Similarity	0.7737	NPC477937
Intermediate Similarity	0.7724	NPC52748
Intermediate Similarity	0.7698	NPC300315
Intermediate Similarity	0.7692	NPC92784
Intermediate Similarity	0.7692	NPC276949
Intermediate Similarity	0.7692	NPC476133
Intermediate Similarity	0.7692	NPC35850
Intermediate Similarity	0.7692	NPC98424
Intermediate Similarity	0.7692	NPC470884
Intermediate Similarity	0.7692	NPC178662
Intermediate Similarity	0.7671	NPC315266
Intermediate Similarity	0.7655	NPC77905
Intermediate Similarity	0.7652	NPC239357
Intermediate Similarity	0.7647	NPC62104
Intermediate Similarity	0.7647	NPC1390
Intermediate Similarity	0.7616	NPC473002
Intermediate Similarity	0.761	NPC475532
Intermediate Similarity	0.7566	NPC469903
Intermediate Similarity	0.7562	NPC165285
Intermediate Similarity	0.7535	NPC287401
Intermediate Similarity	0.7517	NPC471820
Intermediate Similarity	0.7517	NPC471821
Intermediate Similarity	0.75	NPC471264
Intermediate Similarity	0.75	NPC471265
Intermediate Similarity	0.7484	NPC198254
Intermediate Similarity	0.7484	NPC274198
Intermediate Similarity	0.7483	NPC476978
Intermediate Similarity	0.7483	NPC300443
Intermediate Similarity	0.7481	NPC474584
Intermediate Similarity	0.7467	NPC2501
Intermediate Similarity	0.7464	NPC22746
Intermediate Similarity	0.7453	NPC17698
Intermediate Similarity	0.7452	NPC210377
Intermediate Similarity	0.7452	NPC5719
Intermediate Similarity	0.7452	NPC217804
Intermediate Similarity	0.7452	NPC22883
Intermediate Similarity	0.7448	NPC89489
Intermediate Similarity	0.7436	NPC73655
Intermediate Similarity	0.7432	NPC5620
Intermediate Similarity	0.7432	NPC209509
Intermediate Similarity	0.7423	NPC119652
Intermediate Similarity	0.7423	NPC97526
Intermediate Similarity	0.7405	NPC15068
Intermediate Similarity	0.7383	NPC262077
Intermediate Similarity	0.7375	NPC276506
Intermediate Similarity	0.7372	NPC473003
Intermediate Similarity	0.7372	NPC469901
Intermediate Similarity	0.7372	NPC469902
Intermediate Similarity	0.7358	NPC63040
Intermediate Similarity	0.7347	NPC263493
Intermediate Similarity	0.7347	NPC269398
Intermediate Similarity	0.7338	NPC473580
Intermediate Similarity	0.7333	NPC16188
Intermediate Similarity	0.732	NPC122590
Intermediate Similarity	0.7308	NPC24617
Intermediate Similarity	0.7303	NPC475168
Intermediate Similarity	0.7303	NPC7817
Intermediate Similarity	0.7301	NPC196243
Intermediate Similarity	0.7297	NPC161069
Intermediate Similarity	0.7261	NPC114806
Intermediate Similarity	0.7261	NPC469243
Intermediate Similarity	0.7248	NPC315283
Intermediate Similarity	0.7248	NPC314388
Intermediate Similarity	0.7237	NPC129666
Intermediate Similarity	0.7237	NPC283783
Intermediate Similarity	0.7219	NPC94862
Intermediate Similarity	0.72	NPC316008
Intermediate Similarity	0.72	NPC322878
Intermediate Similarity	0.72	NPC313867
Intermediate Similarity	0.7197	NPC469898
Intermediate Similarity	0.7183	NPC319766
Intermediate Similarity	0.7171	NPC240848
Intermediate Similarity	0.7169	NPC153554
Intermediate Similarity	0.7161	NPC470902
Intermediate Similarity	0.7152	NPC314358
Intermediate Similarity	0.7152	NPC475544
Intermediate Similarity	0.7134	NPC197743
Intermediate Similarity	0.7134	NPC297145
Intermediate Similarity	0.7125	NPC223207
Intermediate Similarity	0.7105	NPC138775
Intermediate Similarity	0.7099	NPC469904
Intermediate Similarity	0.7099	NPC66490
Intermediate Similarity	0.7097	NPC56685
Intermediate Similarity	0.7097	NPC202198
Intermediate Similarity	0.7095	NPC242159
Intermediate Similarity	0.7095	NPC313694
Intermediate Similarity	0.7081	NPC304074
Intermediate Similarity	0.7081	NPC471771
Intermediate Similarity	0.7081	NPC290755
Intermediate Similarity	0.7068	NPC319579
Intermediate Similarity	0.7067	NPC468984
Intermediate Similarity	0.7047	NPC163392
Intermediate Similarity	0.7047	NPC307357
Intermediate Similarity	0.7047	NPC46098
Intermediate Similarity	0.7047	NPC48202
Intermediate Similarity	0.7047	NPC239762
Intermediate Similarity	0.7047	NPC268841
Intermediate Similarity	0.7037	NPC328649
Intermediate Similarity	0.7032	NPC162104
Intermediate Similarity	0.7029	NPC220698
Intermediate Similarity	0.7023	NPC327481
Intermediate Similarity	0.7023	NPC130898
Intermediate Similarity	0.7023	NPC474973
Intermediate Similarity	0.7023	NPC474804
Intermediate Similarity	0.7015	NPC329011
Intermediate Similarity	0.7	NPC241794
Intermediate Similarity	0.7	NPC68650
Intermediate Similarity	0.7	NPC476989
Remote Similarity	0.6993	NPC329761
Remote Similarity	0.6993	NPC225648
Remote Similarity	0.6987	NPC473341
Remote Similarity	0.6974	NPC471680
Remote Similarity	0.6964	NPC472999
Remote Similarity	0.6954	NPC139326
Remote Similarity	0.6947	NPC143516
Remote Similarity	0.6947	NPC67043
Remote Similarity	0.6934	NPC197470
Remote Similarity	0.6923	NPC473404
Remote Similarity	0.6923	NPC233702
Remote Similarity	0.6923	NPC164859
Remote Similarity	0.6919	NPC96275
Remote Similarity	0.6918	NPC323336
Remote Similarity	0.6918	NPC326349
Remote Similarity	0.6913	NPC68865
Remote Similarity	0.6897	NPC311753
Remote Similarity	0.689	NPC473000
Remote Similarity	0.6886	NPC469900
Remote Similarity	0.6883	NPC145113
Remote Similarity	0.6879	NPC5194
Remote Similarity	0.6879	NPC261934
Remote Similarity	0.6879	NPC262166
Remote Similarity	0.6871	NPC325479
Remote Similarity	0.6863	NPC477217
Remote Similarity	0.6863	NPC201244
Remote Similarity	0.6845	NPC473001
Remote Similarity	0.6842	NPC197682
Remote Similarity	0.6839	NPC240130
Remote Similarity	0.6839	NPC51047
Remote Similarity	0.6839	NPC61332
Remote Similarity	0.6821	NPC476259
Remote Similarity	0.6818	NPC473418
Remote Similarity	0.681	NPC63931
Remote Similarity	0.6809	NPC27833
Remote Similarity	0.68	NPC127741
Remote Similarity	0.6792	NPC244509
Remote Similarity	0.6792	NPC476268
Remote Similarity	0.6782	NPC246591
Remote Similarity	0.6781	NPC469666
Remote Similarity	0.678	NPC477638
Remote Similarity	0.678	NPC477632
Remote Similarity	0.6779	NPC267237
Remote Similarity	0.6776	NPC168113
Remote Similarity	0.6774	NPC135121
Remote Similarity	0.6768	NPC61004
Remote Similarity	0.6767	NPC45033
Remote Similarity	0.6765	NPC170302
Remote Similarity	0.6765	NPC475564
Remote Similarity	0.6765	NPC475409
Remote Similarity	0.6752	NPC473491
Remote Similarity	0.6743	NPC477636
Remote Similarity	0.6742	NPC477639
Remote Similarity	0.6732	NPC176226
Remote Similarity	0.6731	NPC105717
Remote Similarity	0.6728	NPC471527
Remote Similarity	0.6723	NPC302715
Remote Similarity	0.6719	NPC25565
Remote Similarity	0.6718	NPC329375
Remote Similarity	0.6714	NPC169328

Drug Structure

NPD4791 OpenBabel08211705272D 41 42 0 0 1 0 0 0 0 0999 V2000 1.7321 -2.0000 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 3.4641 3.0000 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 -1.7452 -4.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 -4.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 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 2.5981 -1.5000 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 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5862 -3.0322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1215 -1.3849 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 -3.8552 -5.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -3.7013 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 -5.2464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0631 -6.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -5.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -2.0540 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 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -1.6939 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 -0.0510 -4.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -3.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5494 -5.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 -7.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -7.5628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -6.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -2.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -4.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -4.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 11 25 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 14 26 2 3 0 0 0 14 29 1 0 0 0 0 16 13 1 1 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 6 0 0 0 17 28 1 0 0 0 0 18 10 1 6 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 27 2 3 0 0 0 19 30 1 0 0 0 0 20 28 1 0 0 0 0 20 31 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000580
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122296
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.26
ALogP	-3.4266
MLogP	2.45
XLogP	2.581
HDA	11
HBD	7
Rotatable Bonds	19
TPSA	187.85
RO5 Violation	3