NPASS drugs

Drug Information

Drug ID:	NPD6860
Drug Name:
Molecular Formula:	C27H35BN3O7
Canonical SMILES:	COCCC[C@@H](B(O)[O-])N=C([C@@H]1CCCN1C(=O)[C@H](N=C(OCc1ccccc1)O)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C27H35BN3O7/c1-37-17-9-15-24(28(35)36)30-25(32)23-14-8-16-31(23)26(33)22(18-20-10-4-2-5-11-20)29-27(34)38-19-21-12-6-3-7-13-21/h2-7,10-13,22-24,35H,8-9,14-19H2,1H3,(H,29,34)(H,30,32)/q-1/t22-,23+,24+/m1/s1
Standard InCHIKey:	AORUYMZONMRSJH-SGNDLWITSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6860

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	105
0.1-0.2	671
0.2-0.3	2507
0.3-0.4	9255
0.4-0.5	12496
0.5-0.6	5146
0.6-0.7	498
0.7-0.8	208
0.8-0.85	4
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	0.8108	NPC16188
Intermediate Similarity	0.8102	NPC6975
Intermediate Similarity	0.8085	NPC255447
Intermediate Similarity	0.8015	NPC200964
Intermediate Similarity	0.7973	NPC209509
Intermediate Similarity	0.7956	NPC202521
Intermediate Similarity	0.7943	NPC473322
Intermediate Similarity	0.7943	NPC111428
Intermediate Similarity	0.7926	NPC470545
Intermediate Similarity	0.7917	NPC248283
Intermediate Similarity	0.7887	NPC200589
Intermediate Similarity	0.7883	NPC476990
Intermediate Similarity	0.7868	NPC470546
Intermediate Similarity	0.7852	NPC14672
Intermediate Similarity	0.7852	NPC315276
Intermediate Similarity	0.7852	NPC285926
Intermediate Similarity	0.7852	NPC470544
Intermediate Similarity	0.7843	NPC202198
Intermediate Similarity	0.7838	NPC161069
Intermediate Similarity	0.777	NPC476989
Intermediate Similarity	0.777	NPC252878
Intermediate Similarity	0.7755	NPC242159
Intermediate Similarity	0.7755	NPC313694
Intermediate Similarity	0.7727	NPC122590
Intermediate Similarity	0.7714	NPC175726
Intermediate Similarity	0.7714	NPC474082
Intermediate Similarity	0.7714	NPC46427
Intermediate Similarity	0.7712	NPC473491
Intermediate Similarity	0.7708	NPC130309
Intermediate Similarity	0.7704	NPC33742
Intermediate Similarity	0.7692	NPC469666
Intermediate Similarity	0.7688	NPC254700
Intermediate Similarity	0.7687	NPC471264
Intermediate Similarity	0.7687	NPC471265
Intermediate Similarity	0.7682	NPC262077
Intermediate Similarity	0.7669	NPC137627
Intermediate Similarity	0.7667	NPC315283
Intermediate Similarity	0.7667	NPC314388
Intermediate Similarity	0.7667	NPC476978
Intermediate Similarity	0.7662	NPC233702
Intermediate Similarity	0.7635	NPC98424
Intermediate Similarity	0.7635	NPC178662
Intermediate Similarity	0.7635	NPC92784
Intermediate Similarity	0.7635	NPC470884
Intermediate Similarity	0.7635	NPC476133
Intermediate Similarity	0.7632	NPC138775
Intermediate Similarity	0.7622	NPC26108
Intermediate Similarity	0.7616	NPC5620
Intermediate Similarity	0.7616	NPC313867
Intermediate Similarity	0.7616	NPC316008
Intermediate Similarity	0.7607	NPC89831
Intermediate Similarity	0.7595	NPC287757
Intermediate Similarity	0.7595	NPC319320
Intermediate Similarity	0.7571	NPC71684
Intermediate Similarity	0.7568	NPC127741
Intermediate Similarity	0.7566	NPC314358
Intermediate Similarity	0.755	NPC52748
Intermediate Similarity	0.7548	NPC162104
Intermediate Similarity	0.7534	NPC246079
Intermediate Similarity	0.7533	NPC263493
Intermediate Similarity	0.7533	NPC269398
Intermediate Similarity	0.7532	NPC2501
Intermediate Similarity	0.7516	NPC311658
Intermediate Similarity	0.7516	NPC476268
Intermediate Similarity	0.75	NPC475598
Intermediate Similarity	0.75	NPC474811
Intermediate Similarity	0.75	NPC474855
Intermediate Similarity	0.75	NPC474787
Intermediate Similarity	0.75	NPC9687
Intermediate Similarity	0.75	NPC273907
Intermediate Similarity	0.75	NPC260045
Intermediate Similarity	0.75	NPC35850
Intermediate Similarity	0.75	NPC118099
Intermediate Similarity	0.75	NPC293377
Intermediate Similarity	0.75	NPC79465
Intermediate Similarity	0.75	NPC76785
Intermediate Similarity	0.75	NPC475318
Intermediate Similarity	0.75	NPC262166
Intermediate Similarity	0.75	NPC471680
Intermediate Similarity	0.75	NPC151706
Intermediate Similarity	0.75	NPC241794
Intermediate Similarity	0.75	NPC49577
Intermediate Similarity	0.75	NPC476102
Intermediate Similarity	0.75	NPC276949
Intermediate Similarity	0.75	NPC90194
Intermediate Similarity	0.7484	NPC244336
Intermediate Similarity	0.7484	NPC324081
Intermediate Similarity	0.7483	NPC287401
Intermediate Similarity	0.7483	NPC4974
Intermediate Similarity	0.7467	NPC163392
Intermediate Similarity	0.7467	NPC239762
Intermediate Similarity	0.7423	NPC328649
Intermediate Similarity	0.7419	NPC283783
Intermediate Similarity	0.7419	NPC129666
Intermediate Similarity	0.741	NPC471165
Intermediate Similarity	0.7407	NPC472923
Intermediate Similarity	0.7407	NPC63931
Intermediate Similarity	0.7403	NPC225648
Intermediate Similarity	0.7403	NPC135121
Intermediate Similarity	0.7403	NPC145113
Intermediate Similarity	0.7403	NPC329761
Intermediate Similarity	0.7397	NPC300315
Intermediate Similarity	0.7389	NPC56685
Intermediate Similarity	0.7386	NPC201244
Intermediate Similarity	0.7386	NPC477217
Intermediate Similarity	0.7378	NPC280022
Intermediate Similarity	0.7362	NPC61004
Intermediate Similarity	0.7361	NPC101719
Intermediate Similarity	0.7355	NPC471820
Intermediate Similarity	0.7355	NPC471821
Intermediate Similarity	0.7355	NPC9373
Intermediate Similarity	0.7349	NPC306804
Intermediate Similarity	0.7338	NPC81026
Intermediate Similarity	0.7333	NPC475123
Intermediate Similarity	0.7333	NPC475204
Intermediate Similarity	0.7317	NPC141957
Intermediate Similarity	0.7317	NPC107938
Intermediate Similarity	0.7317	NPC302597
Intermediate Similarity	0.7317	NPC294516
Intermediate Similarity	0.7305	NPC136797
Intermediate Similarity	0.7305	NPC155506
Intermediate Similarity	0.7305	NPC159767
Intermediate Similarity	0.7305	NPC164608
Intermediate Similarity	0.7305	NPC279871
Intermediate Similarity	0.7296	NPC244509
Intermediate Similarity	0.7292	NPC222466
Intermediate Similarity	0.7285	NPC132636
Intermediate Similarity	0.7278	NPC475421
Intermediate Similarity	0.7278	NPC5194
Intermediate Similarity	0.7278	NPC261934
Intermediate Similarity	0.7273	NPC315266
Intermediate Similarity	0.7273	NPC322878
Intermediate Similarity	0.7273	NPC266741
Intermediate Similarity	0.7261	NPC7817
Intermediate Similarity	0.7261	NPC475168
Intermediate Similarity	0.7244	NPC105717
Intermediate Similarity	0.7239	NPC471053
Intermediate Similarity	0.7239	NPC471052
Intermediate Similarity	0.7239	NPC471051
Intermediate Similarity	0.7234	NPC220698
Intermediate Similarity	0.7229	NPC40234
Intermediate Similarity	0.7212	NPC473502
Intermediate Similarity	0.7205	NPC197743
Intermediate Similarity	0.7205	NPC297145
Intermediate Similarity	0.7202	NPC477462
Intermediate Similarity	0.7202	NPC476227
Intermediate Similarity	0.72	NPC141050
Intermediate Similarity	0.7197	NPC254798
Intermediate Similarity	0.7188	NPC469903
Intermediate Similarity	0.7186	NPC230611
Intermediate Similarity	0.7184	NPC4910
Intermediate Similarity	0.7181	NPC246913
Intermediate Similarity	0.7181	NPC257390
Intermediate Similarity	0.7176	NPC269750
Intermediate Similarity	0.7176	NPC194671
Intermediate Similarity	0.717	NPC473341
Intermediate Similarity	0.7151	NPC470903
Intermediate Similarity	0.7151	NPC167763
Intermediate Similarity	0.7151	NPC470112
Intermediate Similarity	0.7143	NPC319766
Intermediate Similarity	0.7143	NPC210950
Intermediate Similarity	0.7143	NPC199738
Intermediate Similarity	0.7143	NPC273755
Intermediate Similarity	0.7143	NPC139326
Intermediate Similarity	0.7135	NPC32064
Intermediate Similarity	0.7134	NPC240848
Intermediate Similarity	0.7126	NPC196091
Intermediate Similarity	0.7125	NPC470902
Intermediate Similarity	0.7125	NPC39431
Intermediate Similarity	0.7117	NPC469243
Intermediate Similarity	0.7105	NPC68865
Intermediate Similarity	0.7103	NPC476278
Intermediate Similarity	0.7101	NPC269340
Intermediate Similarity	0.7101	NPC473354
Intermediate Similarity	0.7101	NPC473402
Intermediate Similarity	0.7092	NPC239357
Intermediate Similarity	0.7086	NPC94862
Intermediate Similarity	0.7076	NPC119652
Intermediate Similarity	0.7076	NPC97526
Intermediate Similarity	0.7069	NPC138083
Intermediate Similarity	0.7069	NPC299806
Intermediate Similarity	0.7069	NPC315542
Intermediate Similarity	0.7063	NPC286551
Intermediate Similarity	0.7059	NPC50016
Intermediate Similarity	0.7041	NPC475532
Intermediate Similarity	0.7034	NPC160493
Intermediate Similarity	0.7032	NPC176226
Intermediate Similarity	0.7032	NPC197682
Intermediate Similarity	0.7032	NPC77905
Intermediate Similarity	0.7029	NPC276120
Intermediate Similarity	0.7024	NPC46009
Intermediate Similarity	0.7024	NPC198254
Intermediate Similarity	0.7024	NPC471568
Intermediate Similarity	0.7024	NPC473693
Intermediate Similarity	0.7024	NPC274198
Intermediate Similarity	0.7014	NPC476183
Intermediate Similarity	0.7013	NPC476259
Intermediate Similarity	0.7013	NPC307357
Intermediate Similarity	0.7013	NPC46098
Intermediate Similarity	0.7013	NPC268841

Drug Structure

NPD6860 OpenBabel08211710072D 41 43 0 0 1 0 0 0 0 0999 V2000 -3.8552 5.9155 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 6.0622 -1.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 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 -1.7452 4.3193 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 1.7321 2.0000 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 5.1962 -3.0000 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 -0.1045 -0.9945 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 2.5981 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 4.3301 -2.5000 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 2.5981 -1.5000 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 1.7321 -1.0000 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 -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 3.4641 -1.0000 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 5 0 0 0 0 0 0 0 0 0 0 -2.9042 5.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 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 3.4641 0.0000 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 37 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 16 31 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 22 18 1 1 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 1 0 0 0 23 31 1 0 0 0 0 24 15 1 1 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 30 2 3 0 0 0 25 32 1 0 0 0 0 26 31 1 0 0 0 0 26 33 2 0 0 0 0 27 29 2 3 0 0 0 27 34 1 0 0 0 0 27 38 1 0 0 0 0 28 35 1 0 0 0 0 28 36 1 0 0 0 0 32 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 M CHG 1 36 -1 M END $$$$

External Identifiers

TTD	DND000044
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23682241
ChEBI
CAS Number

Drug Properties

Molecular Weight	524.26
ALogP	-2.7902
MLogP	3.22
XLogP	5.863
HDA	10
HBD	3
Rotatable Bonds	20
TPSA	147.24
RO5 Violation	2