NPASS drugs

Drug Information

Drug ID:	NPD1533
Drug Name:
Molecular Formula:	C15H12Cl2N2O4S
Canonical SMILES:	OC(=Nc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1ccc2c(c1)CCO2
Standard InCHI:	InChI=1S/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)
Standard InCHIKey:	VAMFSFIPDOODFH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1533

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	306
0.1-0.2	2912
0.2-0.3	10146
0.3-0.4	3405
0.4-0.5	13025
0.5-0.6	1087
0.6-0.7	7
0.7-0.8	2
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	NPC232872
Intermediate Similarity	0.7104	NPC208280
Remote Similarity	0.627	NPC322283
Remote Similarity	0.6264	NPC473874
Remote Similarity	0.6257	NPC206372
Remote Similarity	0.6257	NPC203424
Remote Similarity	0.6166	NPC238430
Remote Similarity	0.6044	NPC314113
Remote Similarity	0.6042	NPC306366
Remote Similarity	0.5939	NPC288430
Remote Similarity	0.5928	NPC264782
Remote Similarity	0.592	NPC315632
Remote Similarity	0.5895	NPC219383
Remote Similarity	0.5885	NPC10730
Remote Similarity	0.5885	NPC10875
Remote Similarity	0.5882	NPC323948
Remote Similarity	0.5876	NPC231862
Remote Similarity	0.5872	NPC263835
Remote Similarity	0.5867	NPC314725
Remote Similarity	0.5867	NPC204179
Remote Similarity	0.5867	NPC313375
Remote Similarity	0.5846	NPC57105
Remote Similarity	0.5843	NPC471306
Remote Similarity	0.5843	NPC471321
Remote Similarity	0.5842	NPC316161
Remote Similarity	0.5821	NPC473432
Remote Similarity	0.5803	NPC315257
Remote Similarity	0.5795	NPC235628
Remote Similarity	0.5789	NPC475411
Remote Similarity	0.5784	NPC189724
Remote Similarity	0.5784	NPC212850
Remote Similarity	0.5784	NPC83289
Remote Similarity	0.578	NPC41801
Remote Similarity	0.5778	NPC313466
Remote Similarity	0.5771	NPC471314
Remote Similarity	0.5771	NPC471315
Remote Similarity	0.5769	NPC295287
Remote Similarity	0.5767	NPC474649
Remote Similarity	0.5767	NPC474652
Remote Similarity	0.5758	NPC127362
Remote Similarity	0.5758	NPC314861
Remote Similarity	0.5756	NPC469831
Remote Similarity	0.5756	NPC471785
Remote Similarity	0.5746	NPC193334
Remote Similarity	0.5738	NPC237227
Remote Similarity	0.5728	NPC469829
Remote Similarity	0.5723	NPC256369
Remote Similarity	0.5722	NPC473987
Remote Similarity	0.5707	NPC70172
Remote Similarity	0.5682	NPC27198
Remote Similarity	0.5682	NPC151237
Remote Similarity	0.5673	NPC222982
Remote Similarity	0.5672	NPC310894
Remote Similarity	0.5667	NPC471593
Remote Similarity	0.5665	NPC168153
Remote Similarity	0.5661	NPC247298
Remote Similarity	0.5659	NPC471953
Remote Similarity	0.5659	NPC208022
Remote Similarity	0.5652	NPC95755
Remote Similarity	0.5647	NPC26524
Remote Similarity	0.5646	NPC469830
Remote Similarity	0.5636	NPC475269
Remote Similarity	0.5632	NPC43275
Remote Similarity	0.5628	NPC66643
Remote Similarity	0.5628	NPC273984
Remote Similarity	0.5628	NPC297584
Remote Similarity	0.5625	NPC313886
Remote Similarity	0.5606	NPC315498
Remote Similarity	0.5606	NPC230942
Remote Similarity	0.5602	NPC245974
Remote Similarity	0.56	NPC53596
Remote Similarity	0.56	NPC19555
Remote Similarity	0.56	NPC289330
Remote Similarity	0.56	NPC17388
Remote Similarity	0.56	NPC160120
Remote Similarity	0.56	NPC471308

Drug Structure

NPD1533 OpenBabel08211701082D 26 28 0 0 0 0 0 0 0 0999 V2000 3.4641 1.0000 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 4.3301 1.5000 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 -3.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -1.2024 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 2.5981 2.5000 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 2.5981 1.5000 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 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 0.8660 2.5000 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -0.2079 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 -0.8660 1.5000 0.0000 H 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 3 2 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 12 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 3 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011313
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	385.99
ALogP	1.102
MLogP	2.12
XLogP	3.562
HDA	5
HBD	2
Rotatable Bonds	7
TPSA	96.37
RO5 Violation	0