NPASS drugs

Drug Information

Drug ID:	NPD6017
Drug Name:	mirisetron maleate
Molecular Formula:	C24H31N3O2
Canonical SMILES:	CN1[C@@H]2CC[C@H]1C[C@H](C2)N=C(c1cc(=O)c2c(n1C1CCCCC1)cccc2)O
Standard InCHI:	InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)22-15-23(28)20-9-5-6-10-21(20)27(22)17-7-3-2-4-8-17/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16-,18+,19-
Standard InCHIKey:	FGNXZBQJCXKLPH-GGPHIMKMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6017

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	153
0.1-0.2	1474
0.2-0.3	6572
0.3-0.4	10380
0.4-0.5	8979
0.5-0.6	2663
0.6-0.7	569
0.7-0.8	92
0.8-0.85	8
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	0.8235	NPC257490
Intermediate Similarity	0.8222	NPC177684
Intermediate Similarity	0.8222	NPC291962
Intermediate Similarity	0.8219	NPC471574
Intermediate Similarity	0.8162	NPC112373
Intermediate Similarity	0.8162	NPC161956
Intermediate Similarity	0.8162	NPC258531
Intermediate Similarity	0.8054	NPC136002
Intermediate Similarity	0.7958	NPC150863
Intermediate Similarity	0.7914	NPC39818

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Drug Structure

NPD6017 OpenBabel08211708292D 30 34 0 0 1 0 0 0 0 0999 V2000 -0.4494 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -1.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6119 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6119 -1.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 -2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 -0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -0.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2422 -2.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7925 -0.8571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8873 -1.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8306 -0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -0.8111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6434 -0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5611 0.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 1.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 25 1 1 0 0 0 17 27 1 0 0 0 0 18 11 1 1 0 0 0 18 26 1 0 0 0 0 19 12 1 1 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 3 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016491
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.24
ALogP	-3.2081
MLogP	3.55
XLogP	5.438
HDA	5
HBD	1
Rotatable Bonds	5
TPSA	56.14
RO5 Violation	1