NPASS drugs

Drug Information

Drug ID:	NPD4184
Drug Name:
Molecular Formula:	C20H28N4O4
Canonical SMILES:	CN=C([C@H](Cc1c[nH]c2c1cccc2)N=C([C@@H](CC(=NO)O)CC(C)C)O)O
Standard InCHI:	InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
Standard InCHIKey:	NITYDPDXAAFEIT-DYVFJYSZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4184

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	266
0.1-0.2	1730
0.2-0.3	11886
0.3-0.4	11877
0.4-0.5	2213
0.5-0.6	1374
0.6-0.7	935
0.7-0.8	455
0.8-0.85	92
0.85-0.9	41
0.9-0.95	19
0.95-1	2

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.974	NPC160105
High Similarity	0.9618	NPC314603
High Similarity	0.9487	NPC49954
High Similarity	0.9487	NPC474561
High Similarity	0.9295	NPC282231
High Similarity	0.9231	NPC279918
High Similarity	0.9182	NPC63751
High Similarity	0.9156	NPC469760
High Similarity	0.9156	NPC25008
High Similarity	0.9156	NPC469786

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Drug Structure

NPD4184 OpenBabel08211704332D 33 34 0 0 1 0 0 0 0 0999 V2000 -1.6473 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -5.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 -0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -1.4986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2509 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -4.4712 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 -1.9563 -2.0339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 -0.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 -1.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -3.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -3.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 0.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8981 -0.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 -3.4007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -4.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 1.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 13 8 1 1 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 9 1 1 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 3 0 0 0 18 25 1 0 0 0 0 19 23 2 3 0 0 0 19 26 1 0 0 0 0 20 21 2 3 0 0 0 20 27 1 0 0 0 0 22 29 1 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000165; DNC003010; DNC003714
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132519
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.21
ALogP	-0.5848
MLogP	2.78
XLogP	3.588
HDA	6
HBD	5
Rotatable Bonds	16
TPSA	133.79
RO5 Violation	0