NPASS drugs

Drug Information

Drug ID:	NPD5033
Drug Name:
Molecular Formula:	C22H24N2O8
Canonical SMILES:	CN([C@@H]1C(=O)/C(=C(O)/N)/C(=O)[C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)C
Standard InCHI:	InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14+/t9-,10-,15-,21+,22-/m0/s1
Standard InCHIKey:	JYHCQVWYCGHXGP-NWIQHTDXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5033

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	216
0.1-0.2	955
0.2-0.3	2619
0.3-0.4	7244
0.4-0.5	6533
0.5-0.6	11252
0.6-0.7	2060
0.7-0.8	10
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	0.8011	NPC291305
Intermediate Similarity	0.7889	NPC295531
Intermediate Similarity	0.7667	NPC469973
Intermediate Similarity	0.7337	NPC2672
Intermediate Similarity	0.733	NPC39528
Intermediate Similarity	0.7181	NPC329790
Intermediate Similarity	0.7179	NPC96730
Intermediate Similarity	0.7069	NPC68967
Intermediate Similarity	0.7059	NPC298339
Intermediate Similarity	0.7026	NPC317727

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Drug Structure

NPD5033 OpenBabel08211706322D 39 42 0 0 1 0 0 0 0 0999 V2000 1.8470 2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2294 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 1.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5377 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 1.4651 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 -2.5377 -1.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 2.4419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 1.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 2.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -2.4419 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 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 6 0 0 0 10 15 1 0 0 0 0 10 22 1 6 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 24 1 1 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 22 1 0 0 0 0 18 28 2 0 0 0 0 19 22 1 0 0 0 0 19 29 2 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 21 1 1 1 0 0 0 21 31 1 0 0 0 0 22 32 1 1 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000032
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5388997
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.15
ALogP	-3.3955
MLogP	2.78
XLogP	0.988
HDA	9
HBD	6
Rotatable Bonds	10
TPSA	181.62
RO5 Violation	1