NPASS drugs

Drug Information

Drug ID:	NPD2747
Drug Name:
Molecular Formula:	C18H14ClN5O3S
Canonical SMILES:	N#Cc1c(C)nn(c1NC(=NS(=O)(=O)c1ccc(cc1)Cl)O)c1ccccc1
Standard InCHI:	InChI=1S/C18H14ClN5O3S/c1-12-16(11-20)17(24(22-12)14-5-3-2-4-6-14)21-18(25)23-28(26,27)15-9-7-13(19)8-10-15/h2-10H,1H3,(H2,21,23,25)
Standard InCHIKey:	CWLFPWRNPQXWLD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2747

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	1030
0.1-0.2	11597
0.2-0.3	13619
0.3-0.4	2366
0.4-0.5	1791
0.5-0.6	475
0.6-0.7	11
0.7-0.8	1
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
Intermediate Similarity	0.712	NPC316910
Remote Similarity	0.6468	NPC47596
Remote Similarity	0.6387	NPC120070
Remote Similarity	0.6328	NPC75999
Remote Similarity	0.6211	NPC114209
Remote Similarity	0.6188	NPC315715
Remote Similarity	0.6169	NPC314557
Remote Similarity	0.6111	NPC469308
Remote Similarity	0.6085	NPC42483
Remote Similarity	0.6041	NPC474791
Remote Similarity	0.6022	NPC216159
Remote Similarity	0.6019	NPC471593
Remote Similarity	0.598	NPC317054
Remote Similarity	0.5962	NPC471609
Remote Similarity	0.5909	NPC477887
Remote Similarity	0.5871	NPC162799
Remote Similarity	0.5859	NPC476464
Remote Similarity	0.5837	NPC477891
Remote Similarity	0.582	NPC125746
Remote Similarity	0.5806	NPC475450
Remote Similarity	0.5803	NPC242556
Remote Similarity	0.5792	NPC250361
Remote Similarity	0.5784	NPC473587
Remote Similarity	0.5784	NPC278874
Remote Similarity	0.5777	NPC208060
Remote Similarity	0.5773	NPC204141
Remote Similarity	0.5753	NPC475428
Remote Similarity	0.5746	NPC41174
Remote Similarity	0.5735	NPC49217
Remote Similarity	0.573	NPC473762
Remote Similarity	0.5729	NPC476297
Remote Similarity	0.5729	NPC284635
Remote Similarity	0.5729	NPC476219
Remote Similarity	0.5728	NPC476686
Remote Similarity	0.5728	NPC476688
Remote Similarity	0.5728	NPC105758
Remote Similarity	0.5722	NPC179365
Remote Similarity	0.5714	NPC477134
Remote Similarity	0.5707	NPC476140
Remote Similarity	0.5691	NPC473930
Remote Similarity	0.5687	NPC144114
Remote Similarity	0.5685	NPC124005
Remote Similarity	0.5685	NPC37548
Remote Similarity	0.5678	NPC161108
Remote Similarity	0.567	NPC477890
Remote Similarity	0.5668	NPC22079
Remote Similarity	0.5665	NPC224632
Remote Similarity	0.5657	NPC148592
Remote Similarity	0.5638	NPC471322
Remote Similarity	0.5635	NPC471957
Remote Similarity	0.5628	NPC62995
Remote Similarity	0.5606	NPC187951

Drug Structure

NPD2747 OpenBabel08211702552D 30 32 0 0 0 0 0 0 0 0999 V2000 4.3092 3.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 6.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 6.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 5.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 5.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 4.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 1.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 4.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 0.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 4.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 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 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 20 3 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 19 1 0 0 0 0 14 24 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 3 0 0 0 18 25 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003551
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	73755112
ChEBI
CAS Number

Drug Properties

Molecular Weight	415.05
ALogP	0.0858
MLogP	2.34
XLogP	5.217
HDA	8
HBD	2
Rotatable Bonds	8
TPSA	128.23
RO5 Violation	1