NPASS drugs

Drug Information

Drug ID:	NPD510
Drug Name:	PDM-08
Molecular Formula:	C11H13N3O3
Canonical SMILES:	OC(=O)[C@@H]1N=C([C@@](C1)(N)C[n+]1ccccc1)O
Standard InCHI:	InChI=1S/C11H13N3O3/c12-11(7-14-4-2-1-3-5-14)6-8(9(15)16)13-10(11)17/h1-5,8H,6-7,12H2,(H-,13,15,16,17)/p+1/t8-,11+/m1/s1
Standard InCHIKey:	JRFYJULGAGLHHN-KCJUWKMLSA-O
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD510

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	189
0.1-0.2	3951
0.2-0.3	17218
0.3-0.4	5428
0.4-0.5	1825
0.5-0.6	1637
0.6-0.7	599
0.7-0.8	43
0.8-0.85	0
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	0.7933	NPC29702
Intermediate Similarity	0.7844	NPC476419
Intermediate Similarity	0.7733	NPC322488
Intermediate Similarity	0.7667	NPC324611
Intermediate Similarity	0.7578	NPC312860
Intermediate Similarity	0.7531	NPC263455
Intermediate Similarity	0.7421	NPC167400
Intermediate Similarity	0.74	NPC306397
Intermediate Similarity	0.7368	NPC110500
Intermediate Similarity	0.7368	NPC203468
Intermediate Similarity	0.7368	NPC149155
Intermediate Similarity	0.7358	NPC230085
Intermediate Similarity	0.7358	NPC159630
Intermediate Similarity	0.7355	NPC328029
Intermediate Similarity	0.7326	NPC267885
Intermediate Similarity	0.7308	NPC65408
Intermediate Similarity	0.7288	NPC62749
Intermediate Similarity	0.7285	NPC212125
Intermediate Similarity	0.7267	NPC469938
Intermediate Similarity	0.7241	NPC283219
Intermediate Similarity	0.7241	NPC248041
Intermediate Similarity	0.7241	NPC126709
Intermediate Similarity	0.7229	NPC138018
Intermediate Similarity	0.72	NPC317010
Intermediate Similarity	0.7197	NPC114310
Intermediate Similarity	0.7186	NPC113812
Intermediate Similarity	0.7171	NPC471311
Intermediate Similarity	0.7171	NPC471313
Intermediate Similarity	0.7135	NPC78020
Intermediate Similarity	0.7086	NPC14113
Intermediate Similarity	0.7086	NPC84827
Intermediate Similarity	0.7086	NPC145885
Intermediate Similarity	0.7086	NPC111275
Intermediate Similarity	0.7086	NPC27740
Intermediate Similarity	0.7059	NPC165370
Intermediate Similarity	0.7048	NPC107287
Intermediate Similarity	0.7024	NPC213914
Intermediate Similarity	0.7012	NPC112741
Intermediate Similarity	0.7011	NPC20593
Intermediate Similarity	0.7	NPC182570
Intermediate Similarity	0.7	NPC48564
Intermediate Similarity	0.7	NPC265605
Intermediate Similarity	0.7	NPC235684
Remote Similarity	0.6989	NPC217372
Remote Similarity	0.6989	NPC183662
Remote Similarity	0.6989	NPC15573
Remote Similarity	0.6966	NPC71037
Remote Similarity	0.6961	NPC17059
Remote Similarity	0.6954	NPC273532
Remote Similarity	0.6952	NPC293917
Remote Similarity	0.6952	NPC474767
Remote Similarity	0.6951	NPC302159
Remote Similarity	0.6949	NPC55772
Remote Similarity	0.6949	NPC219336
Remote Similarity	0.6936	NPC319456
Remote Similarity	0.6928	NPC146373
Remote Similarity	0.6928	NPC245244
Remote Similarity	0.6928	NPC166424
Remote Similarity	0.6923	NPC315320
Remote Similarity	0.6923	NPC321708
Remote Similarity	0.6919	NPC474383
Remote Similarity	0.6914	NPC477976
Remote Similarity	0.6909	NPC105811
Remote Similarity	0.6905	NPC33229
Remote Similarity	0.6905	NPC209362
Remote Similarity	0.6889	NPC228835
Remote Similarity	0.6886	NPC472260
Remote Similarity	0.6879	NPC41717
Remote Similarity	0.6875	NPC472288
Remote Similarity	0.6854	NPC11126
Remote Similarity	0.6829	NPC471323
Remote Similarity	0.6795	NPC471589
Remote Similarity	0.6791	NPC179701
Remote Similarity	0.6788	NPC467188
Remote Similarity	0.6786	NPC70406
Remote Similarity	0.6772	NPC471322
Remote Similarity	0.677	NPC471312
Remote Similarity	0.676	NPC248462
Remote Similarity	0.6755	NPC262898
Remote Similarity	0.6744	NPC279918
Remote Similarity	0.6744	NPC473706
Remote Similarity	0.674	NPC322043
Remote Similarity	0.6739	NPC182814
Remote Similarity	0.6739	NPC213629
Remote Similarity	0.6736	NPC76540
Remote Similarity	0.6733	NPC240136
Remote Similarity	0.6733	NPC297486
Remote Similarity	0.6733	NPC471402
Remote Similarity	0.673	NPC330326
Remote Similarity	0.6726	NPC473878
Remote Similarity	0.6721	NPC94752
Remote Similarity	0.6721	NPC315555
Remote Similarity	0.6712	NPC27802
Remote Similarity	0.6707	NPC477974
Remote Similarity	0.6705	NPC282231
Remote Similarity	0.6703	NPC207851
Remote Similarity	0.67	NPC281049
Remote Similarity	0.6688	NPC89490
Remote Similarity	0.6685	NPC472323
Remote Similarity	0.6684	NPC473376
Remote Similarity	0.6667	NPC476446
Remote Similarity	0.6667	NPC127647
Remote Similarity	0.6667	NPC117244
Remote Similarity	0.6667	NPC473763
Remote Similarity	0.6667	NPC476874
Remote Similarity	0.6667	NPC78375
Remote Similarity	0.6667	NPC469813
Remote Similarity	0.6667	NPC57398
Remote Similarity	0.6667	NPC83987
Remote Similarity	0.6667	NPC318020
Remote Similarity	0.6649	NPC315491
Remote Similarity	0.6649	NPC202812
Remote Similarity	0.6649	NPC45459
Remote Similarity	0.6648	NPC325093
Remote Similarity	0.6648	NPC327373
Remote Similarity	0.6647	NPC251391
Remote Similarity	0.6646	NPC475090
Remote Similarity	0.6646	NPC475105
Remote Similarity	0.6646	NPC329896
Remote Similarity	0.6632	NPC171317
Remote Similarity	0.663	NPC112489
Remote Similarity	0.663	NPC469896
Remote Similarity	0.663	NPC46022
Remote Similarity	0.663	NPC15840
Remote Similarity	0.6629	NPC477975
Remote Similarity	0.6628	NPC27296
Remote Similarity	0.6628	NPC129721
Remote Similarity	0.6627	NPC313889
Remote Similarity	0.6614	NPC292361
Remote Similarity	0.6612	NPC472119
Remote Similarity	0.6611	NPC64436
Remote Similarity	0.6609	NPC71079
Remote Similarity	0.6608	NPC229055
Remote Similarity	0.6603	NPC151489
Remote Similarity	0.6597	NPC100321
Remote Similarity	0.6595	NPC325775
Remote Similarity	0.6591	NPC160105
Remote Similarity	0.6591	NPC54988
Remote Similarity	0.6591	NPC56233
Remote Similarity	0.6591	NPC49954
Remote Similarity	0.6591	NPC474561
Remote Similarity	0.6582	NPC313823
Remote Similarity	0.6581	NPC290094
Remote Similarity	0.6576	NPC311282
Remote Similarity	0.6575	NPC213468
Remote Similarity	0.6573	NPC249614
Remote Similarity	0.6573	NPC302647
Remote Similarity	0.6571	NPC474217
Remote Similarity	0.657	NPC74357
Remote Similarity	0.6562	NPC256893
Remote Similarity	0.6561	NPC46811
Remote Similarity	0.6559	NPC175474
Remote Similarity	0.6557	NPC143533
Remote Similarity	0.6554	NPC63751
Remote Similarity	0.6548	NPC478158
Remote Similarity	0.6541	NPC71236
Remote Similarity	0.6541	NPC478077
Remote Similarity	0.6538	NPC91179
Remote Similarity	0.6538	NPC476322
Remote Similarity	0.6537	NPC64216
Remote Similarity	0.6536	NPC314603
Remote Similarity	0.6534	NPC85918
Remote Similarity	0.6534	NPC471178
Remote Similarity	0.6532	NPC212742
Remote Similarity	0.6531	NPC316403
Remote Similarity	0.6517	NPC177996
Remote Similarity	0.6517	NPC147983
Remote Similarity	0.651	NPC123395
Remote Similarity	0.651	NPC235843
Remote Similarity	0.6509	NPC100726
Remote Similarity	0.6507	NPC231655
Remote Similarity	0.6505	NPC278434
Remote Similarity	0.6505	NPC328798
Remote Similarity	0.6503	NPC113626
Remote Similarity	0.65	NPC282398
Remote Similarity	0.6497	NPC278366
Remote Similarity	0.6497	NPC127730
Remote Similarity	0.6497	NPC98187
Remote Similarity	0.6494	NPC230869
Remote Similarity	0.6492	NPC106824
Remote Similarity	0.6491	NPC470679
Remote Similarity	0.6491	NPC217021
Remote Similarity	0.649	NPC84268
Remote Similarity	0.6489	NPC210123
Remote Similarity	0.6488	NPC314372
Remote Similarity	0.6484	NPC164340
Remote Similarity	0.6477	NPC478184
Remote Similarity	0.6474	NPC135950
Remote Similarity	0.6474	NPC57994
Remote Similarity	0.6474	NPC289299
Remote Similarity	0.6471	NPC91958
Remote Similarity	0.6471	NPC123906
Remote Similarity	0.6467	NPC190296
Remote Similarity	0.6467	NPC469358
Remote Similarity	0.6465	NPC472070
Remote Similarity	0.6462	NPC143325
Remote Similarity	0.6458	NPC473640
Remote Similarity	0.6458	NPC149708
Remote Similarity	0.6458	NPC474916
Remote Similarity	0.6458	NPC131887

Drug Structure

NPD510 OpenBabel08201723202D 21 22 0 0 1 0 0 0 0 0999 V2000 4.6665 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2024 2.0827 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 2.9345 1.0827 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1615 -2.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -1.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 2.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 2.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -2.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 1.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 6 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 7 1 1 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M CHG 1 14 1 M END $$$$

External Identifiers

TTD	DIB001580
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	236.10
ALogP	-2.69
MLogP	2.01
XLogP	-2.211
HDA	5
HBD	3
Rotatable Bonds	6
TPSA	99.79
RO5 Violation	0