NPASS drugs

Drug Information

Drug ID:	NPD7396
Drug Name:	Nicofuranose
Molecular Formula:	C30H24N4O10
Canonical SMILES:	O=C(c1cccnc1)O[C@@H]1[C@@H](COC(=O)c2cccnc2)O[C@]([C@H]1OC(=O)c1cccnc1)(O)COC(=O)c1cccnc1
Standard InCHI:	InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1
Standard InCHIKey:	FUWFSXZKBMCSKF-ZASNTINBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7396

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	238
0.1-0.2	1657
0.2-0.3	6618
0.3-0.4	9090
0.4-0.5	10510
0.5-0.6	2145
0.6-0.7	453
0.7-0.8	161
0.8-0.85	17
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8711	NPC309498
Intermediate Similarity	0.8256	NPC324245
Intermediate Similarity	0.8256	NPC320748
Intermediate Similarity	0.8204	NPC472555
Intermediate Similarity	0.8173	NPC79223
Intermediate Similarity	0.8131	NPC328559
Intermediate Similarity	0.8131	NPC32451
Intermediate Similarity	0.8119	NPC472752
Intermediate Similarity	0.8112	NPC329024
Intermediate Similarity	0.8107	NPC477908

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Drug Structure

NPD7396 OpenBabel08211712022D 45 49 0 0 1 0 0 0 0 0999 V2000 4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 -2.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 5.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -3.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 5.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -4.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 4.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 2.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 4.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3007 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -4.4117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 5.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 2.7988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -3.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 2.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 2.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -1.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -1.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 33 2 0 0 0 0 12 34 2 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 17 1 1 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 6 0 0 0 25 30 1 1 0 0 0 25 43 1 0 0 0 0 26 35 2 0 0 0 0 26 40 1 0 0 0 0 27 36 2 0 0 0 0 27 41 1 0 0 0 0 28 37 2 0 0 0 0 28 42 1 0 0 0 0 29 38 2 0 0 0 0 29 43 1 0 0 0 0 30 18 1 6 0 0 0 30 39 1 0 0 0 0 30 44 1 0 0 0 0 39 45 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	600.15
ALogP	-1.0868
MLogP	3.22
XLogP	2.372
HDA	14
HBD	1
Rotatable Bonds	15
TPSA	186.22
RO5 Violation	2