NPASS drugs

Drug Information

Drug ID:	NPD1119
Drug Name:	Lisofylline
Molecular Formula:	C13H20N4O3
Canonical SMILES:	C[C@H](CCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O
Standard InCHI:	InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1
Standard InCHIKey:	NSMXQKNUPPXBRG-SECBINFHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1119

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	194
0.1-0.2	22267
0.2-0.3	4993
0.3-0.4	2769
0.4-0.5	476
0.5-0.6	94
0.6-0.7	81
0.7-0.8	11
0.8-0.85	4
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	0.888	NPC109322
Intermediate Similarity	0.8374	NPC256849
Intermediate Similarity	0.8372	NPC180493
Intermediate Similarity	0.8322	NPC321052
Intermediate Similarity	0.8226	NPC303899
Intermediate Similarity	0.792	NPC47936
Intermediate Similarity	0.771	NPC252603
Intermediate Similarity	0.7619	NPC75131
Intermediate Similarity	0.7568	NPC326694
Intermediate Similarity	0.7552	NPC167285
Intermediate Similarity	0.7552	NPC76544
Intermediate Similarity	0.7552	NPC226184
Intermediate Similarity	0.75	NPC158847
Intermediate Similarity	0.7405	NPC148385
Intermediate Similarity	0.7293	NPC278549
Intermediate Similarity	0.7034	NPC320818
Remote Similarity	0.6959	NPC209525
Remote Similarity	0.6959	NPC161659
Remote Similarity	0.694	NPC199790
Remote Similarity	0.6867	NPC229974
Remote Similarity	0.6867	NPC314152
Remote Similarity	0.6846	NPC317821
Remote Similarity	0.6842	NPC189068
Remote Similarity	0.6822	NPC476561
Remote Similarity	0.6797	NPC219313
Remote Similarity	0.6797	NPC309832
Remote Similarity	0.6776	NPC156461
Remote Similarity	0.6776	NPC21448
Remote Similarity	0.6776	NPC107374
Remote Similarity	0.6732	NPC164665
Remote Similarity	0.6688	NPC269827
Remote Similarity	0.6645	NPC121222
Remote Similarity	0.6624	NPC161224
Remote Similarity	0.6591	NPC476099
Remote Similarity	0.6541	NPC119133
Remote Similarity	0.6522	NPC239737
Remote Similarity	0.6519	NPC85689
Remote Similarity	0.6519	NPC185991
Remote Similarity	0.6519	NPC211025
Remote Similarity	0.651	NPC262926
Remote Similarity	0.65	NPC174802
Remote Similarity	0.6497	NPC136349
Remote Similarity	0.649	NPC33996
Remote Similarity	0.6478	NPC472816
Remote Similarity	0.6478	NPC207633
Remote Similarity	0.6478	NPC321814
Remote Similarity	0.6467	NPC61198
Remote Similarity	0.6467	NPC290959
Remote Similarity	0.6466	NPC476562
Remote Similarity	0.6447	NPC129756
Remote Similarity	0.6446	NPC325906
Remote Similarity	0.6438	NPC302778
Remote Similarity	0.6438	NPC130586
Remote Similarity	0.6438	NPC212551
Remote Similarity	0.6438	NPC164952
Remote Similarity	0.642	NPC226245
Remote Similarity	0.642	NPC93365
Remote Similarity	0.6386	NPC324484
Remote Similarity	0.6375	NPC328479
Remote Similarity	0.6358	NPC52238
Remote Similarity	0.6358	NPC224076
Remote Similarity	0.6323	NPC74306
Remote Similarity	0.6323	NPC315642
Remote Similarity	0.6319	NPC54320
Remote Similarity	0.6319	NPC311197
Remote Similarity	0.6319	NPC313754
Remote Similarity	0.6319	NPC316618
Remote Similarity	0.628	NPC195140
Remote Similarity	0.6275	NPC30326
Remote Similarity	0.6269	NPC10466
Remote Similarity	0.6267	NPC324009
Remote Similarity	0.6258	NPC186619
Remote Similarity	0.6242	NPC317746
Remote Similarity	0.6242	NPC246193
Remote Similarity	0.6242	NPC89147
Remote Similarity	0.6242	NPC274384
Remote Similarity	0.6228	NPC323091
Remote Similarity	0.6225	NPC319221
Remote Similarity	0.6203	NPC232408
Remote Similarity	0.6203	NPC64705
Remote Similarity	0.6178	NPC211820
Remote Similarity	0.6178	NPC251233
Remote Similarity	0.6178	NPC318590
Remote Similarity	0.6149	NPC150853
Remote Similarity	0.6139	NPC177169
Remote Similarity	0.6129	NPC470139
Remote Similarity	0.6129	NPC210947
Remote Similarity	0.6111	NPC327579
Remote Similarity	0.6104	NPC470141
Remote Similarity	0.6082	NPC326082
Remote Similarity	0.6059	NPC261595
Remote Similarity	0.6053	NPC57279
Remote Similarity	0.6039	NPC470140
Remote Similarity	0.6028	NPC41958
Remote Similarity	0.6023	NPC324033
Remote Similarity	0.6023	NPC321458
Remote Similarity	0.6	NPC189261
Remote Similarity	0.5987	NPC470138
Remote Similarity	0.5985	NPC476564
Remote Similarity	0.5974	NPC126634
Remote Similarity	0.5943	NPC326529
Remote Similarity	0.5943	NPC313897
Remote Similarity	0.5921	NPC104011
Remote Similarity	0.5909	NPC324198
Remote Similarity	0.5909	NPC319100
Remote Similarity	0.5904	NPC60537
Remote Similarity	0.5889	NPC24589
Remote Similarity	0.5882	NPC87981
Remote Similarity	0.5882	NPC174114
Remote Similarity	0.5879	NPC282458
Remote Similarity	0.5879	NPC78941
Remote Similarity	0.5874	NPC313547
Remote Similarity	0.5828	NPC144223
Remote Similarity	0.5811	NPC470142
Remote Similarity	0.5808	NPC472834
Remote Similarity	0.58	NPC248007
Remote Similarity	0.5786	NPC286696
Remote Similarity	0.573	NPC164845
Remote Similarity	0.5724	NPC180462
Remote Similarity	0.5698	NPC14590
Remote Similarity	0.5687	NPC185903
Remote Similarity	0.568	NPC472833
Remote Similarity	0.5673	NPC124276
Remote Similarity	0.5664	NPC312187
Remote Similarity	0.5664	NPC4837
Remote Similarity	0.5644	NPC174020
Remote Similarity	0.5644	NPC89139
Remote Similarity	0.5622	NPC313514
Remote Similarity	0.5612	NPC273327
Remote Similarity	0.561	NPC327477
Remote Similarity	0.56	NPC139776

Drug Structure

NPD1119 OpenBabel08201723592D 21 22 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 2.9921 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -1.7321 0.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 1.7321 -1.0000 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 2.6831 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 -0.8660 1.5000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 3 16 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 9 1 0 0 0 0 7 17 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 1 1 1 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002881
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	501254
ChEBI
CAS Number

Drug Properties

Molecular Weight	280.15
ALogP	-1.8452
MLogP	2.12
XLogP	0.2
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	78.67
RO5 Violation	0