NPASS drugs

Drug Information

Drug ID:	NPD4671
Drug Name:
Molecular Formula:	C21H28BN3O5
Canonical SMILES:	C[C@H]([C@@H](C(=NC[C@@H](C(C)C)B(O)O)O)N=C(c1cccc(n1)c1ccccc1)O)O
Standard InCHI:	InChI=1S/C21H28BN3O5/c1-13(2)16(22(29)30)12-23-21(28)19(14(3)26)25-20(27)18-11-7-10-17(24-18)15-8-5-4-6-9-15/h4-11,13-14,16,19,26,29-30H,12H2,1-3H3,(H,23,28)(H,25,27)/t14-,16+,19+/m1/s1
Standard InCHIKey:	PPAJFLNVGDSLAB-ALKREAHSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4671

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	170
0.1-0.2	1059
0.2-0.3	6945
0.3-0.4	10816
0.4-0.5	8036
0.5-0.6	2373
0.6-0.7	1283
0.7-0.8	205
0.8-0.85	3
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	0.8303	NPC203754
Intermediate Similarity	0.8303	NPC150048
Intermediate Similarity	0.8232	NPC158129
Intermediate Similarity	0.7964	NPC34508
Intermediate Similarity	0.7892	NPC44161
Intermediate Similarity	0.7882	NPC270009
Intermediate Similarity	0.7875	NPC153769
Intermediate Similarity	0.787	NPC134586
Intermediate Similarity	0.784	NPC141353
Intermediate Similarity	0.7824	NPC211997
Intermediate Similarity	0.7778	NPC470507
Intermediate Similarity	0.7778	NPC472443
Intermediate Similarity	0.7771	NPC470404
Intermediate Similarity	0.7771	NPC470403
Intermediate Similarity	0.7771	NPC470394
Intermediate Similarity	0.7736	NPC161292
Intermediate Similarity	0.7719	NPC293472
Intermediate Similarity	0.7719	NPC326575
Intermediate Similarity	0.7707	NPC60553
Intermediate Similarity	0.7688	NPC314394
Intermediate Similarity	0.7688	NPC192270
Intermediate Similarity	0.7673	NPC470395
Intermediate Similarity	0.7661	NPC24594
Intermediate Similarity	0.7661	NPC472122
Intermediate Similarity	0.7651	NPC177404
Intermediate Similarity	0.7644	NPC472444
Intermediate Similarity	0.7636	NPC84508
Intermediate Similarity	0.7616	NPC283152
Intermediate Similarity	0.761	NPC471598
Intermediate Similarity	0.76	NPC320394
Intermediate Similarity	0.7582	NPC256893
Intermediate Similarity	0.7574	NPC317430
Intermediate Similarity	0.7572	NPC133261
Intermediate Similarity	0.755	NPC278451
Intermediate Similarity	0.7543	NPC48938
Intermediate Similarity	0.7531	NPC37548
Intermediate Similarity	0.7529	NPC478032
Intermediate Similarity	0.7529	NPC472105
Intermediate Similarity	0.7529	NPC187827
Intermediate Similarity	0.75	NPC189812
Intermediate Similarity	0.75	NPC472586
Intermediate Similarity	0.75	NPC26872
Intermediate Similarity	0.75	NPC329688
Intermediate Similarity	0.7485	NPC322644
Intermediate Similarity	0.7458	NPC62510
Intermediate Similarity	0.7443	NPC472110
Intermediate Similarity	0.7443	NPC139291
Intermediate Similarity	0.7443	NPC472109
Intermediate Similarity	0.7443	NPC19679
Intermediate Similarity	0.7443	NPC472108
Intermediate Similarity	0.7433	NPC118832
Intermediate Similarity	0.7433	NPC264166
Intermediate Similarity	0.7433	NPC165349
Intermediate Similarity	0.7433	NPC274291
Intermediate Similarity	0.7433	NPC329708
Intermediate Similarity	0.7433	NPC47059
Intermediate Similarity	0.743	NPC46413
Intermediate Similarity	0.7427	NPC473764
Intermediate Similarity	0.7427	NPC314940
Intermediate Similarity	0.7423	NPC187951
Intermediate Similarity	0.7423	NPC288445
Intermediate Similarity	0.7421	NPC245657
Intermediate Similarity	0.741	NPC285469
Intermediate Similarity	0.7401	NPC207851
Intermediate Similarity	0.7396	NPC311276
Intermediate Similarity	0.7396	NPC102423
Intermediate Similarity	0.7391	NPC102008
Intermediate Similarity	0.7365	NPC26850
Intermediate Similarity	0.7358	NPC280853
Intermediate Similarity	0.7353	NPC470508
Intermediate Similarity	0.7351	NPC32200
Intermediate Similarity	0.7349	NPC38736
Intermediate Similarity	0.7349	NPC471458
Intermediate Similarity	0.7347	NPC81561
Intermediate Similarity	0.7341	NPC313791
Intermediate Similarity	0.7341	NPC472123
Intermediate Similarity	0.7337	NPC59779
Intermediate Similarity	0.7337	NPC471177
Intermediate Similarity	0.7337	NPC124542
Intermediate Similarity	0.7333	NPC284348
Intermediate Similarity	0.733	NPC15840
Intermediate Similarity	0.7326	NPC126481
Intermediate Similarity	0.7312	NPC285016
Intermediate Similarity	0.7312	NPC249040
Intermediate Similarity	0.7303	NPC62069
Intermediate Similarity	0.7296	NPC471596
Intermediate Similarity	0.7294	NPC118511
Intermediate Similarity	0.7284	NPC242556
Intermediate Similarity	0.7283	NPC470498
Intermediate Similarity	0.7279	NPC148140
Intermediate Similarity	0.7278	NPC131718
Intermediate Similarity	0.7263	NPC42591
Intermediate Similarity	0.7262	NPC469762
Intermediate Similarity	0.7257	NPC288943
Intermediate Similarity	0.7257	NPC288785
Intermediate Similarity	0.7251	NPC471178
Intermediate Similarity	0.7246	NPC207726
Intermediate Similarity	0.7241	NPC471294
Intermediate Similarity	0.7235	NPC47298
Intermediate Similarity	0.7235	NPC315214
Intermediate Similarity	0.7235	NPC16667
Intermediate Similarity	0.7211	NPC472111
Intermediate Similarity	0.7209	NPC160105
Intermediate Similarity	0.7209	NPC49954
Intermediate Similarity	0.7209	NPC54988
Intermediate Similarity	0.7209	NPC474561
Intermediate Similarity	0.7207	NPC470003
Intermediate Similarity	0.7202	NPC469785
Intermediate Similarity	0.7198	NPC3715
Intermediate Similarity	0.7198	NPC95783
Intermediate Similarity	0.7193	NPC78375
Intermediate Similarity	0.7193	NPC476446
Intermediate Similarity	0.7193	NPC476118
Intermediate Similarity	0.7193	NPC473057
Intermediate Similarity	0.7193	NPC32028
Intermediate Similarity	0.7193	NPC40779
Intermediate Similarity	0.7193	NPC474217
Intermediate Similarity	0.7193	NPC159319
Intermediate Similarity	0.7193	NPC469813
Intermediate Similarity	0.7191	NPC113626
Intermediate Similarity	0.7189	NPC205403
Intermediate Similarity	0.7188	NPC469589
Intermediate Similarity	0.7188	NPC471594
Intermediate Similarity	0.7184	NPC252590
Intermediate Similarity	0.7182	NPC472323
Intermediate Similarity	0.7176	NPC473320
Intermediate Similarity	0.7176	NPC255229
Intermediate Similarity	0.7176	NPC81229
Intermediate Similarity	0.7174	NPC279401
Intermediate Similarity	0.7174	NPC79293
Intermediate Similarity	0.717	NPC328029
Intermediate Similarity	0.7168	NPC154293
Intermediate Similarity	0.716	NPC129721
Intermediate Similarity	0.7159	NPC121903
Intermediate Similarity	0.7158	NPC470500
Intermediate Similarity	0.7152	NPC257142
Intermediate Similarity	0.7143	NPC259545
Intermediate Similarity	0.7143	NPC104483
Intermediate Similarity	0.7135	NPC222592
Intermediate Similarity	0.7135	NPC168486
Intermediate Similarity	0.7135	NPC198339
Intermediate Similarity	0.7135	NPC71079
Intermediate Similarity	0.7127	NPC90415
Intermediate Similarity	0.7127	NPC314573
Intermediate Similarity	0.7119	NPC151939
Intermediate Similarity	0.7118	NPC67056
Intermediate Similarity	0.7112	NPC212213
Intermediate Similarity	0.7111	NPC284678
Intermediate Similarity	0.711	NPC41717
Intermediate Similarity	0.7108	NPC124005
Intermediate Similarity	0.7102	NPC312872
Intermediate Similarity	0.7102	NPC469938
Intermediate Similarity	0.7097	NPC471311
Intermediate Similarity	0.7097	NPC471313
Intermediate Similarity	0.7095	NPC233936
Intermediate Similarity	0.7086	NPC476686
Intermediate Similarity	0.7086	NPC476688
Intermediate Similarity	0.7086	NPC6982
Intermediate Similarity	0.7086	NPC215519
Intermediate Similarity	0.7086	NPC105758
Intermediate Similarity	0.7083	NPC469786
Intermediate Similarity	0.7083	NPC469765
Intermediate Similarity	0.7083	NPC25008
Intermediate Similarity	0.7083	NPC259644
Intermediate Similarity	0.7083	NPC73952
Intermediate Similarity	0.7083	NPC469760
Intermediate Similarity	0.7083	NPC469763
Intermediate Similarity	0.7081	NPC474177
Intermediate Similarity	0.7079	NPC232340
Intermediate Similarity	0.7079	NPC72980
Intermediate Similarity	0.7073	NPC471323
Intermediate Similarity	0.7072	NPC476319
Intermediate Similarity	0.7069	NPC201700
Intermediate Similarity	0.7068	NPC470505
Intermediate Similarity	0.7068	NPC314648
Intermediate Similarity	0.7067	NPC54102
Intermediate Similarity	0.7067	NPC162689
Intermediate Similarity	0.7065	NPC117244
Intermediate Similarity	0.7065	NPC473763
Intermediate Similarity	0.7065	NPC243716
Intermediate Similarity	0.7062	NPC84347
Intermediate Similarity	0.7062	NPC5145
Intermediate Similarity	0.7062	NPC194724
Intermediate Similarity	0.7056	NPC472104
Intermediate Similarity	0.7053	NPC328318
Intermediate Similarity	0.7053	NPC328596
Intermediate Similarity	0.7049	NPC175474
Intermediate Similarity	0.7045	NPC314603
Intermediate Similarity	0.7043	NPC133366
Intermediate Similarity	0.7041	NPC469592
Intermediate Similarity	0.7041	NPC212376
Intermediate Similarity	0.7041	NPC75540
Intermediate Similarity	0.7041	NPC211572
Intermediate Similarity	0.7041	NPC471080
Intermediate Similarity	0.7041	NPC80597
Intermediate Similarity	0.7041	NPC70922
Intermediate Similarity	0.7035	NPC282231
Intermediate Similarity	0.7033	NPC478077
Intermediate Similarity	0.7031	NPC475841
Intermediate Similarity	0.7031	NPC474145

Drug Structure

NPD4671 OpenBabel08211705262D 35 36 0 0 1 0 0 0 0 0999 V2000 -6.0622 -4.5000 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 -3.4641 -0.0000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 1 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 -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 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -4.3301 -5.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 14 3 1 6 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 16 12 1 6 0 0 0 16 22 1 0 0 0 0 17 24 2 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 6 0 0 0 19 25 1 0 0 0 0 20 25 2 3 0 0 0 20 27 1 0 0 0 0 21 23 2 3 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003479
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57149540
ChEBI
CAS Number

Drug Properties

Molecular Weight	413.21
ALogP	-1.6585
MLogP	2.78
XLogP	3.692
HDA	8
HBD	5
Rotatable Bonds	17
TPSA	138.76
RO5 Violation	0