NPASS drugs

Drug Information

Drug ID:	NPD1118
Drug Name:	CT-2408R
Molecular Formula:	C13H20N4O3
Canonical SMILES:	C[C@H](CCCCn1c(=O)c2nc([nH]c2n(c1=O)C)C)O
Standard InCHI:	InChI=1S/C13H20N4O3/c1-8(18)6-4-5-7-17-12(19)10-11(15-9(2)14-10)16(3)13(17)20/h8,18H,4-7H2,1-3H3,(H,14,15)/t8-/m1/s1
Standard InCHIKey:	IGKIRILHFQVOJB-MRVPVSSYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1118

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	244
0.1-0.2	22902
0.2-0.3	4175
0.3-0.4	2760
0.4-0.5	622
0.5-0.6	116
0.6-0.7	59
0.7-0.8	11
0.8-0.85	1
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	0.8154	NPC158847
Intermediate Similarity	0.7919	NPC321052
Intermediate Similarity	0.7852	NPC109322
Intermediate Similarity	0.782	NPC252603
Intermediate Similarity	0.7634	NPC303899
Intermediate Similarity	0.7576	NPC199790
Intermediate Similarity	0.7519	NPC148385
Intermediate Similarity	0.741	NPC180493
Intermediate Similarity	0.7407	NPC278549
Intermediate Similarity	0.7368	NPC256849
Intermediate Similarity	0.7099	NPC476562
Intermediate Similarity	0.7068	NPC75131
Remote Similarity	0.6987	NPC326694
Remote Similarity	0.6963	NPC47936
Remote Similarity	0.6818	NPC476561
Remote Similarity	0.6732	NPC226184
Remote Similarity	0.6732	NPC76544
Remote Similarity	0.6732	NPC167285
Remote Similarity	0.6716	NPC476099
Remote Similarity	0.6579	NPC320818
Remote Similarity	0.6577	NPC246193
Remote Similarity	0.6516	NPC161659
Remote Similarity	0.6516	NPC209525
Remote Similarity	0.6433	NPC314152
Remote Similarity	0.6433	NPC229974
Remote Similarity	0.6415	NPC189068
Remote Similarity	0.641	NPC317821
Remote Similarity	0.6382	NPC57279
Remote Similarity	0.6375	NPC219313
Remote Similarity	0.6375	NPC309832
Remote Similarity	0.6352	NPC156461
Remote Similarity	0.6352	NPC21448
Remote Similarity	0.6352	NPC107374
Remote Similarity	0.6325	NPC239737
Remote Similarity	0.6322	NPC313897
Remote Similarity	0.6312	NPC164665
Remote Similarity	0.6275	NPC324009
Remote Similarity	0.6273	NPC269827
Remote Similarity	0.6235	NPC121222
Remote Similarity	0.6234	NPC319221
Remote Similarity	0.622	NPC161224
Remote Similarity	0.6205	NPC60537
Remote Similarity	0.6194	NPC262926
Remote Similarity	0.6185	NPC290959
Remote Similarity	0.6163	NPC325906
Remote Similarity	0.6154	NPC41958
Remote Similarity	0.6154	NPC61198
Remote Similarity	0.6121	NPC211025
Remote Similarity	0.6121	NPC85689
Remote Similarity	0.6121	NPC185991
Remote Similarity	0.6111	NPC313547
Remote Similarity	0.6108	NPC174802
Remote Similarity	0.6105	NPC324484
Remote Similarity	0.6101	NPC286696
Remote Similarity	0.6098	NPC136349
Remote Similarity	0.6095	NPC195140
Remote Similarity	0.6084	NPC472816
Remote Similarity	0.6084	NPC328479
Remote Similarity	0.6084	NPC321814
Remote Similarity	0.6076	NPC33996
Remote Similarity	0.6053	NPC180462
Remote Similarity	0.6048	NPC164952
Remote Similarity	0.6048	NPC302778
Remote Similarity	0.6048	NPC212551
Remote Similarity	0.6048	NPC130586
Remote Similarity	0.6038	NPC129756
Remote Similarity	0.6036	NPC93365
Remote Similarity	0.6036	NPC226245
Remote Similarity	0.6025	NPC74306
Remote Similarity	0.6025	NPC315642
Remote Similarity	0.6	NPC185903
Remote Similarity	0.5988	NPC207633
Remote Similarity	0.5978	NPC313514
Remote Similarity	0.5976	NPC224076
Remote Similarity	0.5963	NPC186619
Remote Similarity	0.5951	NPC174020
Remote Similarity	0.5951	NPC317746
Remote Similarity	0.5951	NPC89147
Remote Similarity	0.5951	NPC274384
Remote Similarity	0.5941	NPC316618
Remote Similarity	0.5915	NPC327477
Remote Similarity	0.5915	NPC232408
Remote Similarity	0.5915	NPC64705
Remote Similarity	0.5912	NPC237812
Remote Similarity	0.5912	NPC18223
Remote Similarity	0.5903	NPC312187
Remote Similarity	0.5903	NPC4837
Remote Similarity	0.5897	NPC235501
Remote Similarity	0.589	NPC251233
Remote Similarity	0.589	NPC318590
Remote Similarity	0.589	NPC211820
Remote Similarity	0.5887	NPC476564
Remote Similarity	0.5862	NPC323091
Remote Similarity	0.5854	NPC177169
Remote Similarity	0.5839	NPC210947
Remote Similarity	0.5816	NPC10466
Remote Similarity	0.58	NPC327579
Remote Similarity	0.5796	NPC25465
Remote Similarity	0.5789	NPC52238
Remote Similarity	0.5782	NPC327613
Remote Similarity	0.5776	NPC30326
Remote Similarity	0.5774	NPC150853
Remote Similarity	0.5767	NPC201900
Remote Similarity	0.5756	NPC54320
Remote Similarity	0.5756	NPC311197
Remote Similarity	0.5756	NPC313754
Remote Similarity	0.5746	NPC189261
Remote Similarity	0.5742	NPC144223
Remote Similarity	0.5734	NPC119133
Remote Similarity	0.5732	NPC104011
Remote Similarity	0.573	NPC326082
Remote Similarity	0.5687	NPC126634
Remote Similarity	0.5664	NPC18335
Remote Similarity	0.5628	NPC477119
Remote Similarity	0.5621	NPC470142
Remote Similarity	0.5613	NPC15566
Remote Similarity	0.5604	NPC326529
Remote Similarity	0.5603	NPC293163

Drug Structure

NPD1118 OpenBabel08201723592D 22 23 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 4.2709 -0.5000 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 -1.7321 2.0000 0.0000 C 0 0 2 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 -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 0.3090 0.0000 N 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 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 2.9921 -2.2601 0.0000 H 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 9 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 8 1 0 0 0 0 7 17 1 0 0 0 0 8 1 1 1 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 15 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 15 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013180
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	280.15
ALogP	-2.3298
MLogP	2.12
XLogP	0.493
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	89.53
RO5 Violation	0