NPASS drugs

Drug Information

Drug ID:	NPD3081
Drug Name:
Molecular Formula:	C18H24N4O3
Canonical SMILES:	CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)[C@H]1C[C@H]2C[C@@H]1[C@@H]1[C@H]2O1
Standard InCHI:	InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11+,13+,14-/m1/s1
Standard InCHIKey:	OQCJPFYWFGUHIN-VSEIDBEKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3081

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	260
0.1-0.2	9450
0.2-0.3	16744
0.3-0.4	3378
0.4-0.5	924
0.5-0.6	119
0.6-0.7	15
0.7-0.8	0
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
Remote Similarity	0.6705	NPC321052
Remote Similarity	0.6541	NPC158847
Remote Similarity	0.65	NPC252603
Remote Similarity	0.6358	NPC167285
Remote Similarity	0.6264	NPC226184
Remote Similarity	0.6264	NPC76544
Remote Similarity	0.625	NPC148385
Remote Similarity	0.6242	NPC109322
Remote Similarity	0.6198	NPC313897
Remote Similarity	0.6125	NPC303899
Remote Similarity	0.6125	NPC256849
Remote Similarity	0.6087	NPC199790
Remote Similarity	0.6051	NPC477119
Remote Similarity	0.6012	NPC180493
Remote Similarity	0.6	NPC477120
Remote Similarity	0.5976	NPC278549
Remote Similarity	0.5956	NPC326694
Remote Similarity	0.595	NPC477118
Remote Similarity	0.5767	NPC93365
Remote Similarity	0.5687	NPC476562
Remote Similarity	0.5679	NPC75131
Remote Similarity	0.5678	NPC164845
Remote Similarity	0.5663	NPC290959
Remote Similarity	0.5661	NPC472834
Remote Similarity	0.5628	NPC217656
Remote Similarity	0.561	NPC47936

Drug Structure

NPD3081 OpenBabel08211702562D 26 30 0 0 1 0 0 0 0 0999 V2000 1.6990 3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -4.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -3.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 2.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -2.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 2.1186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6934 0.5006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9928 0.9051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6990 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 1.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7424 0.8096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2084 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -0.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 1.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 1.4714 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 0.8495 -1.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 1.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 1.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 2.2169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 7 1 1 0 0 0 9 13 1 0 0 0 0 10 7 1 1 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 6 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 6 0 0 0 14 25 1 6 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000285
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	158540
ChEBI
CAS Number

Drug Properties

Molecular Weight	344.18
ALogP	-2.6702
MLogP	2.67
XLogP	1.473
HDA	7
HBD	1
Rotatable Bonds	7
TPSA	81.83
RO5 Violation	0