NPASS drugs

Drug Information

Drug ID:	NPD5039
Drug Name:
Molecular Formula:	C22H24N2O9
Canonical SMILES:	CN([C@@H]1C(=O)/C(=C(O)/N)/C(=O)[C@@]2(C1C(O)C1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)C
Standard InCHI:	InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11+/t12?,13?,14-,17?,21+,22-/m0/s1
Standard InCHIKey:	FYDOORKXBWEKQM-YFYXGGIYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5039

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	187
0.1-0.2	907
0.2-0.3	2238
0.3-0.4	6440
0.4-0.5	7500
0.5-0.6	10825
0.6-0.7	2778
0.7-0.8	14
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8066	NPC295531
Intermediate Similarity	0.7845	NPC469973
Intermediate Similarity	0.779	NPC291305
Intermediate Similarity	0.7354	NPC329790
Intermediate Similarity	0.7347	NPC96730
Intermediate Similarity	0.7257	NPC68967
Intermediate Similarity	0.7184	NPC313582
Intermediate Similarity	0.7143	NPC39528
Intermediate Similarity	0.7126	NPC2672
Intermediate Similarity	0.7072	NPC474861

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Drug Structure

NPD5039 OpenBabel08211706322D 41 44 0 0 1 0 0 0 0 0999 V2000 1.8489 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 0.9778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.9778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8468 1.4667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5403 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 1.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8468 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 1.4667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5403 -1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 2.4444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 2.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 1.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -1.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -1.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -1.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -1.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 2.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 -0.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 2.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -2.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 24 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 8 2 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 20 2 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 1 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 18 29 2 0 0 0 0 19 22 1 0 0 0 0 19 30 2 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 1 1 1 0 0 0 21 32 1 0 0 0 0 22 33 1 1 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 28 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000401
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6426716
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.15
ALogP	-3.9686
MLogP	2.67
XLogP	-0.042
HDA	10
HBD	7
Rotatable Bonds	11
TPSA	201.85
RO5 Violation	1