NPASS drugs

Drug Information

Drug ID:	NPD3466
Drug Name:	SDZ-87-469
Molecular Formula:	C19H22ClNS
Canonical SMILES:	CN(Cc1cccc2c1scc2Cl)C/C=C/C#CC(C)(C)C
Standard InCHI:	InChI=1S/C19H22ClNS/c1-19(2,3)11-6-5-7-12-21(4)13-15-9-8-10-16-17(20)14-22-18(15)16/h5,7-10,14H,12-13H2,1-4H3/b7-5+
Standard InCHIKey:	HTGDXVFSLALAAZ-FNORWQNLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3466

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	497
0.1-0.2	4044
0.2-0.3	13139
0.3-0.4	11152
0.4-0.5	1905
0.5-0.6	142
0.6-0.7	11
0.7-0.8	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6325	NPC148231
Remote Similarity	0.6306	NPC271642
Remote Similarity	0.6216	NPC98976
Remote Similarity	0.6198	NPC470926
Remote Similarity	0.6174	NPC231986
Remote Similarity	0.6148	NPC473661
Remote Similarity	0.6142	NPC239854
Remote Similarity	0.6068	NPC104070
Remote Similarity	0.6047	NPC469974
Remote Similarity	0.6017	NPC169016
Remote Similarity	0.6014	NPC320656
Remote Similarity	0.5969	NPC471310
Remote Similarity	0.5932	NPC474088
Remote Similarity	0.5913	NPC12857
Remote Similarity	0.5906	NPC120203
Remote Similarity	0.5878	NPC474695
Remote Similarity	0.5841	NPC299134
Remote Similarity	0.5794	NPC329430
Remote Similarity	0.5752	NPC244738
Remote Similarity	0.5746	NPC77294
Remote Similarity	0.5726	NPC8981
Remote Similarity	0.5714	NPC469330
Remote Similarity	0.5692	NPC11466
Remote Similarity	0.5656	NPC258046
Remote Similarity	0.5603	NPC139658

Drug Structure

NPD3466 OpenBabel08211703112D 22 23 0 0 0 0 0 0 0 0999 V2000 7.5132 5.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5132 5.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 3.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 3.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 11 3 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000113
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	331.12
ALogP	4.088
MLogP	3.22
XLogP	5.849
HDA	1
HBD	0
Rotatable Bonds	9
TPSA	31.48
RO5 Violation	1