NPASS drugs

Drug Information

Drug ID:	NPD1040
Drug Name:	Antineoplaston AS2-1, Burzynski Institute
Molecular Formula:	C13H16N2O4
Canonical SMILES:	OC(=N[C@H](C(=O)O)CCC(=N)[O-])Cc1ccccc1
Standard InCHI:	InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-1/t10-/m0/s1
Standard InCHIKey:	JFLIEFSWGNOPJJ-JTQLQIEISA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1040

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	74
0.1-0.2	427
0.2-0.3	2597
0.3-0.4	10441
0.4-0.5	13800
0.5-0.6	2922
0.6-0.7	508
0.7-0.8	107
0.8-0.85	9
0.85-0.9	5
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	0.8824	NPC164859
High Similarity	0.875	NPC327481
High Similarity	0.866	NPC258627
High Similarity	0.8529	NPC12730
High Similarity	0.8519	NPC329011
Intermediate Similarity	0.8454	NPC325441
Intermediate Similarity	0.844	NPC474584
Intermediate Similarity	0.8426	NPC319579
Intermediate Similarity	0.8214	NPC197470
Intermediate Similarity	0.8155	NPC293628
Intermediate Similarity	0.8155	NPC122493
Intermediate Similarity	0.8155	NPC10781
Intermediate Similarity	0.8155	NPC324569
Intermediate Similarity	0.8	NPC314992
Intermediate Similarity	0.7982	NPC2265
Intermediate Similarity	0.7885	NPC3371
Intermediate Similarity	0.7881	NPC27581
Intermediate Similarity	0.7843	NPC226438
Intermediate Similarity	0.7798	NPC67043
Intermediate Similarity	0.7767	NPC323164
Intermediate Similarity	0.7759	NPC169328
Intermediate Similarity	0.7745	NPC172128
Intermediate Similarity	0.7714	NPC25565
Intermediate Similarity	0.7692	NPC237420
Intermediate Similarity	0.7692	NPC310467
Intermediate Similarity	0.7685	NPC318154
Intermediate Similarity	0.7667	NPC35996
Intermediate Similarity	0.7642	NPC473501
Intermediate Similarity	0.7642	NPC475439
Intermediate Similarity	0.7629	NPC192623
Intermediate Similarity	0.7627	NPC319950
Intermediate Similarity	0.7619	NPC303045
Intermediate Similarity	0.7619	NPC161972
Intermediate Similarity	0.7581	NPC325651
Intermediate Similarity	0.7573	NPC316108
Intermediate Similarity	0.7563	NPC478015
Intermediate Similarity	0.7563	NPC478014
Intermediate Similarity	0.7563	NPC478016
Intermediate Similarity	0.7541	NPC4974
Intermediate Similarity	0.7541	NPC47667
Intermediate Similarity	0.748	NPC477937
Intermediate Similarity	0.7478	NPC273814
Intermediate Similarity	0.7477	NPC311242
Intermediate Similarity	0.746	NPC326966
Intermediate Similarity	0.7455	NPC471317
Intermediate Similarity	0.7451	NPC471638
Intermediate Similarity	0.7417	NPC190663
Intermediate Similarity	0.7417	NPC476183
Intermediate Similarity	0.7407	NPC322598
Intermediate Similarity	0.74	NPC285773
Intermediate Similarity	0.7355	NPC476281
Intermediate Similarity	0.7355	NPC476184
Intermediate Similarity	0.7321	NPC476198
Intermediate Similarity	0.7311	NPC470545
Intermediate Similarity	0.7302	NPC478147
Intermediate Similarity	0.7297	NPC202613
Intermediate Similarity	0.7295	NPC160493
Intermediate Similarity	0.728	NPC199738
Intermediate Similarity	0.728	NPC210950
Intermediate Similarity	0.7273	NPC45777
Intermediate Similarity	0.7273	NPC477061
Intermediate Similarity	0.7273	NPC127343
Intermediate Similarity	0.7273	NPC91953
Intermediate Similarity	0.7273	NPC80150
Intermediate Similarity	0.7265	NPC276949
Intermediate Similarity	0.7265	NPC35850
Intermediate Similarity	0.725	NPC470546
Intermediate Similarity	0.7236	NPC476278
Intermediate Similarity	0.7232	NPC88267
Intermediate Similarity	0.7232	NPC194390
Intermediate Similarity	0.7232	NPC224610
Intermediate Similarity	0.7232	NPC113326
Intermediate Similarity	0.7227	NPC188867
Intermediate Similarity	0.7227	NPC281686
Intermediate Similarity	0.7227	NPC470544
Intermediate Similarity	0.7227	NPC106551
Intermediate Similarity	0.7222	NPC111428
Intermediate Similarity	0.7213	NPC71684
Intermediate Similarity	0.7203	NPC33742
Intermediate Similarity	0.7197	NPC197921
Intermediate Similarity	0.7188	NPC246913
Intermediate Similarity	0.7177	NPC476260
Intermediate Similarity	0.7177	NPC476241
Intermediate Similarity	0.717	NPC245259
Intermediate Similarity	0.7156	NPC33168
Intermediate Similarity	0.7154	NPC142577
Intermediate Similarity	0.7154	NPC474862
Intermediate Similarity	0.7143	NPC470877
Intermediate Similarity	0.7143	NPC469360
Intermediate Similarity	0.7143	NPC188010
Intermediate Similarity	0.7132	NPC244866
Intermediate Similarity	0.713	NPC58674
Intermediate Similarity	0.7121	NPC48202
Intermediate Similarity	0.712	NPC476125
Intermediate Similarity	0.712	NPC101719
Intermediate Similarity	0.712	NPC476179
Intermediate Similarity	0.7115	NPC322387
Intermediate Similarity	0.7105	NPC274089
Intermediate Similarity	0.7105	NPC191215
Intermediate Similarity	0.7103	NPC265521
Intermediate Similarity	0.7094	NPC227553
Intermediate Similarity	0.7094	NPC163674
Intermediate Similarity	0.7087	NPC296712
Intermediate Similarity	0.7087	NPC311753
Intermediate Similarity	0.7075	NPC74936
Intermediate Similarity	0.7075	NPC159178
Intermediate Similarity	0.7075	NPC209764
Intermediate Similarity	0.7075	NPC471307
Intermediate Similarity	0.7075	NPC78041
Intermediate Similarity	0.7075	NPC121872
Intermediate Similarity	0.7075	NPC141139
Intermediate Similarity	0.7073	NPC326079
Intermediate Similarity	0.7059	NPC44830
Intermediate Similarity	0.7049	NPC239697
Intermediate Similarity	0.7048	NPC329064
Intermediate Similarity	0.7045	NPC287358
Intermediate Similarity	0.704	NPC222466
Intermediate Similarity	0.7025	NPC254088
Intermediate Similarity	0.7023	NPC314835
Intermediate Similarity	0.7018	NPC211551
Intermediate Similarity	0.7	NPC235421
Remote Similarity	0.6978	NPC300443
Remote Similarity	0.6975	NPC309808
Remote Similarity	0.697	NPC6570
Remote Similarity	0.697	NPC127741
Remote Similarity	0.6967	NPC317784
Remote Similarity	0.6967	NPC142638
Remote Similarity	0.696	NPC6975
Remote Similarity	0.6952	NPC198747
Remote Similarity	0.6942	NPC14672
Remote Similarity	0.6942	NPC315276
Remote Similarity	0.6942	NPC239357
Remote Similarity	0.6942	NPC285926
Remote Similarity	0.6923	NPC246079
Remote Similarity	0.6923	NPC95965
Remote Similarity	0.6917	NPC132636
Remote Similarity	0.6916	NPC274455
Remote Similarity	0.6916	NPC70940
Remote Similarity	0.6916	NPC86670
Remote Similarity	0.6911	NPC283760
Remote Similarity	0.6905	NPC22746
Remote Similarity	0.6893	NPC288903
Remote Similarity	0.6889	NPC468984
Remote Similarity	0.6881	NPC471309
Remote Similarity	0.6875	NPC476353
Remote Similarity	0.687	NPC470392
Remote Similarity	0.6866	NPC239762
Remote Similarity	0.6866	NPC163392
Remote Similarity	0.6864	NPC313981
Remote Similarity	0.686	NPC317254
Remote Similarity	0.6855	NPC200964
Remote Similarity	0.6852	NPC317645
Remote Similarity	0.6822	NPC469666
Remote Similarity	0.6804	NPC155429
Remote Similarity	0.68	NPC202521
Remote Similarity	0.6796	NPC323103
Remote Similarity	0.6794	NPC45191
Remote Similarity	0.6786	NPC108606
Remote Similarity	0.6786	NPC290515
Remote Similarity	0.6786	NPC303611
Remote Similarity	0.6786	NPC164514
Remote Similarity	0.6786	NPC226096
Remote Similarity	0.6777	NPC118202
Remote Similarity	0.6777	NPC471318
Remote Similarity	0.6772	NPC317758
Remote Similarity	0.6765	NPC121800
Remote Similarity	0.6765	NPC309279
Remote Similarity	0.6762	NPC294134
Remote Similarity	0.6754	NPC284477
Remote Similarity	0.6748	NPC38458
Remote Similarity	0.6748	NPC311737
Remote Similarity	0.6741	NPC476259
Remote Similarity	0.6731	NPC270507
Remote Similarity	0.6731	NPC146703
Remote Similarity	0.6729	NPC12429
Remote Similarity	0.672	NPC476990
Remote Similarity	0.6719	NPC474847
Remote Similarity	0.6716	NPC68865
Remote Similarity	0.6716	NPC471264
Remote Similarity	0.6716	NPC6913
Remote Similarity	0.6716	NPC471265
Remote Similarity	0.6715	NPC52748
Remote Similarity	0.6714	NPC2501
Remote Similarity	0.6697	NPC110704
Remote Similarity	0.6692	NPC473322
Remote Similarity	0.6692	NPC145888
Remote Similarity	0.6692	NPC161593
Remote Similarity	0.6692	NPC16031
Remote Similarity	0.6691	NPC311658
Remote Similarity	0.669	NPC473341
Remote Similarity	0.6667	NPC315266
Remote Similarity	0.6667	NPC56634
Remote Similarity	0.6667	NPC170484
Remote Similarity	0.6667	NPC215351
Remote Similarity	0.6667	NPC82963
Remote Similarity	0.6667	NPC172925
Remote Similarity	0.6667	NPC20142
Remote Similarity	0.6642	NPC77905
Remote Similarity	0.6642	NPC176226
Remote Similarity	0.6639	NPC158854

Drug Structure

NPD1040 OpenBabel08201723592D 22 22 0 0 1 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 C 0 0 0 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 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -0.8660 0.5000 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 -1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 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 -2.5981 3.5000 0.0000 C 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 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 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 9 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 6 1 6 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 3 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 M CHG 1 16 -1 M END $$$$

External Identifiers

TTD	DIB013606
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	263.10
ALogP	-1.4563
MLogP	2.23
XLogP	2.839
HDA	6
HBD	3
Rotatable Bonds	10
TPSA	116.8
RO5 Violation	0