NPASS drugs

Drug Information

Drug ID:	NPD3187
Drug Name:	BB-1433
Molecular Formula:	C18H33N3O5
Canonical SMILES:	O[C@@H]([C@H](C(=N[C@H](C(=NC)O)CC1CCCCC1)O)CC(C)C)C(=NO)O
Standard InCHI:	InChI=1S/C18H33N3O5/c1-11(2)9-13(15(22)18(25)21-26)16(23)20-14(17(24)19-3)10-12-7-5-4-6-8-12/h11-15,22,26H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,21,25)/t13-,14+,15+/m1/s1
Standard InCHIKey:	USIZLNWLYBSOFO-ILXRZTDVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3187

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	45
0.1-0.2	928
0.2-0.3	15817
0.3-0.4	10075
0.4-0.5	3479
0.5-0.6	466
0.6-0.7	71
0.7-0.8	6
0.8-0.85	2
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	0.8551	NPC195165
Intermediate Similarity	0.8451	NPC477200
Intermediate Similarity	0.8088	NPC145627
Intermediate Similarity	0.7424	NPC270041
Intermediate Similarity	0.726	NPC474402
Intermediate Similarity	0.7143	NPC477199
Intermediate Similarity	0.7143	NPC476523
Intermediate Similarity	0.7051	NPC43219
Intermediate Similarity	0.7	NPC472578
Remote Similarity	0.6962	NPC86064
Remote Similarity	0.6875	NPC264417
Remote Similarity	0.6875	NPC217095
Remote Similarity	0.6765	NPC137327
Remote Similarity	0.6709	NPC474403
Remote Similarity	0.6706	NPC477730
Remote Similarity	0.6667	NPC478256
Remote Similarity	0.6667	NPC314466
Remote Similarity	0.6667	NPC41429
Remote Similarity	0.6629	NPC470284
Remote Similarity	0.662	NPC8979
Remote Similarity	0.6567	NPC80350
Remote Similarity	0.6515	NPC289484
Remote Similarity	0.6515	NPC319709
Remote Similarity	0.6506	NPC316242
Remote Similarity	0.6489	NPC313821
Remote Similarity	0.6456	NPC476291
Remote Similarity	0.6456	NPC476285
Remote Similarity	0.6429	NPC473984
Remote Similarity	0.6429	NPC315131
Remote Similarity	0.6429	NPC315535
Remote Similarity	0.6429	NPC478017
Remote Similarity	0.6413	NPC208537
Remote Similarity	0.6413	NPC270005
Remote Similarity	0.6404	NPC477728
Remote Similarity	0.6341	NPC288086
Remote Similarity	0.6329	NPC473985
Remote Similarity	0.6329	NPC475808
Remote Similarity	0.6329	NPC474299
Remote Similarity	0.6329	NPC474298
Remote Similarity	0.6329	NPC28348
Remote Similarity	0.6316	NPC189629
Remote Similarity	0.6286	NPC474322
Remote Similarity	0.6286	NPC123814
Remote Similarity	0.6277	NPC470283
Remote Similarity	0.6265	NPC476324
Remote Similarity	0.6265	NPC476130
Remote Similarity	0.625	NPC95478
Remote Similarity	0.625	NPC155670
Remote Similarity	0.625	NPC145748
Remote Similarity	0.6232	NPC326283
Remote Similarity	0.6232	NPC321394
Remote Similarity	0.622	NPC138435
Remote Similarity	0.6207	NPC192456
Remote Similarity	0.6203	NPC470110
Remote Similarity	0.6196	NPC477729
Remote Similarity	0.619	NPC472594
Remote Similarity	0.618	NPC227051
Remote Similarity	0.6176	NPC180402
Remote Similarity	0.6176	NPC87359
Remote Similarity	0.6173	NPC476696
Remote Similarity	0.6173	NPC476694
Remote Similarity	0.6173	NPC476695
Remote Similarity	0.6162	NPC477198
Remote Similarity	0.6162	NPC314387
Remote Similarity	0.6145	NPC472595
Remote Similarity	0.6125	NPC472579
Remote Similarity	0.6122	NPC271207
Remote Similarity	0.6122	NPC206711
Remote Similarity	0.6122	NPC255175
Remote Similarity	0.6122	NPC225978
Remote Similarity	0.6104	NPC471419
Remote Similarity	0.6104	NPC163134
Remote Similarity	0.6098	NPC141325
Remote Similarity	0.6076	NPC470109
Remote Similarity	0.6071	NPC477002
Remote Similarity	0.6067	NPC323180
Remote Similarity	0.6067	NPC228638
Remote Similarity	0.6024	NPC476248
Remote Similarity	0.6023	NPC109533
Remote Similarity	0.6	NPC175419
Remote Similarity	0.5974	NPC17455
Remote Similarity	0.5949	NPC238646
Remote Similarity	0.5949	NPC470108
Remote Similarity	0.5926	NPC268922
Remote Similarity	0.5921	NPC319131
Remote Similarity	0.5914	NPC316186
Remote Similarity	0.5895	NPC315237
Remote Similarity	0.5895	NPC61894
Remote Similarity	0.5895	NPC475603
Remote Similarity	0.5882	NPC244539
Remote Similarity	0.587	NPC119633
Remote Similarity	0.587	NPC270957
Remote Similarity	0.587	NPC171698
Remote Similarity	0.587	NPC321340
Remote Similarity	0.5862	NPC316807
Remote Similarity	0.5854	NPC223174
Remote Similarity	0.5854	NPC291196
Remote Similarity	0.5854	NPC327753
Remote Similarity	0.5854	NPC327486
Remote Similarity	0.5854	NPC103712
Remote Similarity	0.5833	NPC470664
Remote Similarity	0.5806	NPC470282
Remote Similarity	0.5802	NPC266242
Remote Similarity	0.5802	NPC74555
Remote Similarity	0.5802	NPC306763
Remote Similarity	0.5802	NPC471418
Remote Similarity	0.5802	NPC254617
Remote Similarity	0.5789	NPC471421
Remote Similarity	0.5789	NPC233364
Remote Similarity	0.5775	NPC224624
Remote Similarity	0.5769	NPC478053
Remote Similarity	0.5758	NPC241279
Remote Similarity	0.575	NPC472946
Remote Similarity	0.5747	NPC37681
Remote Similarity	0.5732	NPC473419
Remote Similarity	0.5732	NPC475715
Remote Similarity	0.5732	NPC475127
Remote Similarity	0.5732	NPC314273
Remote Similarity	0.5732	NPC193280
Remote Similarity	0.573	NPC207657
Remote Similarity	0.5728	NPC194390
Remote Similarity	0.5728	NPC224610
Remote Similarity	0.5728	NPC113326
Remote Similarity	0.5728	NPC88267
Remote Similarity	0.5714	NPC121062
Remote Similarity	0.5714	NPC96966
Remote Similarity	0.5714	NPC320936
Remote Similarity	0.5714	NPC474468
Remote Similarity	0.5714	NPC29222
Remote Similarity	0.5699	NPC323958
Remote Similarity	0.5694	NPC307022
Remote Similarity	0.5682	NPC314858
Remote Similarity	0.5682	NPC253703
Remote Similarity	0.5682	NPC51695
Remote Similarity	0.5682	NPC474833
Remote Similarity	0.5682	NPC200085
Remote Similarity	0.5679	NPC59221
Remote Similarity	0.5679	NPC141156
Remote Similarity	0.5679	NPC184150
Remote Similarity	0.5676	NPC470666
Remote Similarity	0.5676	NPC471917
Remote Similarity	0.5673	NPC258130
Remote Similarity	0.5673	NPC475918
Remote Similarity	0.5663	NPC163538
Remote Similarity	0.5663	NPC115800
Remote Similarity	0.5663	NPC473710
Remote Similarity	0.5663	NPC475694
Remote Similarity	0.5658	NPC322148
Remote Similarity	0.5658	NPC328447
Remote Similarity	0.5657	NPC47076
Remote Similarity	0.5657	NPC134504
Remote Similarity	0.5657	NPC475503
Remote Similarity	0.5638	NPC320478
Remote Similarity	0.5632	NPC313762
Remote Similarity	0.5631	NPC474583
Remote Similarity	0.5625	NPC233034
Remote Similarity	0.5612	NPC256570
Remote Similarity	0.5612	NPC17290
Remote Similarity	0.5612	NPC192066
Remote Similarity	0.5612	NPC3568
Remote Similarity	0.561	NPC34291
Remote Similarity	0.561	NPC474469
Remote Similarity	0.561	NPC126664
Remote Similarity	0.5604	NPC47135
Remote Similarity	0.56	NPC240650
Remote Similarity	0.56	NPC475646

Drug Structure

NPD3187 OpenBabel08211702562D 31 31 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 -0.0000 -2.0000 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 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 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 0.0000 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 13 9 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 10 1 1 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 1 0 0 0 15 22 1 0 0 0 0 16 20 2 3 0 0 0 16 23 1 0 0 0 0 17 19 2 3 0 0 0 17 24 1 0 0 0 0 18 21 2 3 0 0 0 18 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009468
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.24
ALogP	-1.2823
MLogP	2.56
XLogP	3.762
HDA	6
HBD	5
Rotatable Bonds	17
TPSA	138.23
RO5 Violation	0