NPASS drugs

Drug Information

Drug ID:	NPD4321
Drug Name:	Hydrargaphen
Molecular Formula:	C21H16O6S2.2C6H5.2Hg
Canonical SMILES:	c1[c]cccc1.c1[c]cccc1.[O-]S(=O)(=O)c1cc2ccccc2cc1Cc1cc2ccccc2cc1S(=O)(=O)[O-].[Hg+].[Hg+]
Standard InCHI:	InChI=1S/C21H16O6S2.2C6H5.2Hg/c22-28(23,24)20-12-16-7-3-1-5-14(16)9-18(20)11-19-10-15-6-2-4-8-17(15)13-21(19)29(25,26)27;21-2-4-6-5-3-1;;/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27);21-5H;;/q;;;2*+1/p-2
Standard InCHIKey:	KDNVJBRRDKAHDA-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4321

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	653
0.1-0.2	2086
0.2-0.3	9762
0.3-0.4	14017
0.4-0.5	3966
0.5-0.6	356
0.6-0.7	43
0.7-0.8	7
0.8-0.85	0
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	0.766	NPC66270
Intermediate Similarity	0.766	NPC245896
Intermediate Similarity	0.75	NPC315216
Intermediate Similarity	0.75	NPC50063
Intermediate Similarity	0.7234	NPC258492
Intermediate Similarity	0.7234	NPC96835
Intermediate Similarity	0.7158	NPC307195
Remote Similarity	0.6939	NPC255345
Remote Similarity	0.6915	NPC72670
Remote Similarity	0.6869	NPC159661

Showing 1 to 10 of 119 entries

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Drug Structure

NPD4321 OpenBabel08211705262D 43 44 0 0 0 0 0 0 0 0999 V2000 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7157 0.0000 Hg 0 3 0 0 0 15 0 0 0 0 0 0 13.0263 -0.5000 0.0000 Hg 0 3 0 0 0 15 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 15 1 0 0 0 0 10 19 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 28 1 0 0 0 0 23 28 2 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 29 2 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 M RAD 2 35 2 41 2 M CHG 4 22 -1 25 -1 42 1 43 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	426.02
ALogP	-1.9824
MLogP	2.89
XLogP	5.73
HDA	6
HBD	0
Rotatable Bonds	6
TPSA	131.16
RO5 Violation	1