NPASS drugs

Drug Information

Drug ID:	NPD5619
Drug Name:
Molecular Formula:	C23H27NO9
Canonical SMILES:	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
Standard InCHI:	InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1
Standard InCHIKey:	GNJCUHZOSOYIEC-GAROZEBRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5619

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	263
0.1-0.2	1157
0.2-0.3	2912
0.3-0.4	6520
0.4-0.5	6804
0.5-0.6	6264
0.6-0.7	6251
0.7-0.8	702
0.8-0.85	7
0.85-0.9	7
0.9-0.95	3
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	0.904	NPC232533
High Similarity	0.904	NPC140577
High Similarity	0.904	NPC43069
High Similarity	0.8945	NPC243483
High Similarity	0.8945	NPC67346
High Similarity	0.8945	NPC97086
High Similarity	0.8894	NPC311781
High Similarity	0.8768	NPC157958
High Similarity	0.8737	NPC174783
High Similarity	0.8719	NPC126211

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Drug Structure

NPD5619 OpenBabel08211708292D 38 43 0 0 1 0 0 0 0 0999 V2000 -3.6916 -0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 0.0637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4665 0.1729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1679 -3.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 -0.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9868 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 -0.9299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8053 -1.3949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6106 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5801 -2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3777 -1.1343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8053 -1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 0.4650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2437 -0.6343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6956 -0.4376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 -3.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -1.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 -2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -0.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 1.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -2.1124 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 -2.3489 -4.7485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 -0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 1.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -2.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 6 0 0 0 11 8 1 6 0 0 0 11 24 1 0 0 0 0 12 18 2 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 31 1 6 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 1 0 0 0 16 19 1 0 0 0 0 16 27 1 6 0 0 0 17 22 1 0 0 0 0 17 28 1 6 0 0 0 18 32 1 0 0 0 0 19 21 1 1 0 0 0 19 33 1 0 0 0 0 20 23 1 6 0 0 0 20 32 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 1 0 0 0 22 33 1 0 0 0 0 23 6 1 1 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 30 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000958
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5360621
ChEBI
CAS Number

Drug Properties

Molecular Weight	461.17
ALogP	-1.8992
MLogP	2.89
XLogP	-0.839
HDA	10
HBD	5
Rotatable Bonds	9
TPSA	149.15
RO5 Violation	0