NPASS drugs

Drug Information

Drug ID:	NPD3299
Drug Name:
Molecular Formula:	C19H17NO7
Canonical SMILES:	N/C(=C/1C(=O)C[C@H]2[C@](C1=O)(O)C(=O)C1=C(O)c3c(C[C@H]1C2)cccc3O)/O
Standard InCHI:	InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21,23,26-27H,4-6,20H2/b18-14-/t8-,9-,19-/m0/s1
Standard InCHIKey:	FKATXVYKNWEPDM-IESURYORSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3299

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	186
0.1-0.2	1172
0.2-0.3	1988
0.3-0.4	5700
0.4-0.5	7977
0.5-0.6	6746
0.6-0.7	6434
0.7-0.8	686
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	0.8	NPC154696
Intermediate Similarity	0.7956	NPC474766
Intermediate Similarity	0.7926	NPC259703
Intermediate Similarity	0.7926	NPC32322
Intermediate Similarity	0.7883	NPC273683
Intermediate Similarity	0.7883	NPC135062
Intermediate Similarity	0.7862	NPC475957
Intermediate Similarity	0.7857	NPC24869
Intermediate Similarity	0.7847	NPC80035
Intermediate Similarity	0.7832	NPC53896

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Drug Structure

NPD3299 OpenBabel08211703112D 33 36 0 0 1 0 0 0 0 0999 V2000 5.0557 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2131 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 0.4865 0.0000 C 0 0 0 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 -3.3705 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -0.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 0.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 1.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 1.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 1.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 2.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 10 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 4 1 1 0 0 0 8 13 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 22 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 2 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 6 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 23 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000928
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9820748
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.10
ALogP	-3.0663
MLogP	2.67
XLogP	2.225
HDA	7
HBD	5
Rotatable Bonds	5
TPSA	158.15
RO5 Violation	0