NPASS drugs

Drug Information

Drug ID:	NPD744
Drug Name:
Molecular Formula:	C12H13NO3S2
Canonical SMILES:	O[C@H]1[C@@H](SC[C@H]([C@@H]1O)O)Sc1ccc(cc1)C#N
Standard InCHI:	InChI=1S/C12H13NO3S2/c13-5-7-1-3-8(4-2-7)18-12-11(16)10(15)9(14)6-17-12/h1-4,9-12,14-16H,6H2/t9-,10+,11-,12+/m1/s1
Standard InCHIKey:	LVFZTPIRDLQIGF-KXNHARMFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD744

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	85
0.1-0.2	1103
0.2-0.3	6826
0.3-0.4	15515
0.4-0.5	6665
0.5-0.6	669
0.6-0.7	27
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	0.6604	NPC211237
Remote Similarity	0.6526	NPC52330
Remote Similarity	0.6442	NPC73637
Remote Similarity	0.6442	NPC121478
Remote Similarity	0.6392	NPC5324
Remote Similarity	0.6263	NPC208302
Remote Similarity	0.6262	NPC99482
Remote Similarity	0.626	NPC120217
Remote Similarity	0.625	NPC184030
Remote Similarity	0.625	NPC164449
Remote Similarity	0.6226	NPC472169
Remote Similarity	0.6154	NPC469894
Remote Similarity	0.6139	NPC108218
Remote Similarity	0.6134	NPC472919
Remote Similarity	0.6132	NPC283012
Remote Similarity	0.6132	NPC475199
Remote Similarity	0.6122	NPC82770
Remote Similarity	0.6122	NPC78954
Remote Similarity	0.6122	NPC239931
Remote Similarity	0.6121	NPC275104
Remote Similarity	0.6082	NPC36440
Remote Similarity	0.6063	NPC266389
Remote Similarity	0.6063	NPC122245
Remote Similarity	0.6063	NPC216605
Remote Similarity	0.6042	NPC50266
Remote Similarity	0.6038	NPC117180
Remote Similarity	0.6034	NPC262826
Remote Similarity	0.5981	NPC329319
Remote Similarity	0.5981	NPC103326
Remote Similarity	0.5981	NPC87299
Remote Similarity	0.5981	NPC99394
Remote Similarity	0.5948	NPC474934
Remote Similarity	0.5943	NPC309279
Remote Similarity	0.5929	NPC472319
Remote Similarity	0.5929	NPC317645
Remote Similarity	0.5917	NPC472170
Remote Similarity	0.5905	NPC224544
Remote Similarity	0.59	NPC200936
Remote Similarity	0.5887	NPC321285
Remote Similarity	0.5882	NPC212463
Remote Similarity	0.5876	NPC22627
Remote Similarity	0.5872	NPC304538
Remote Similarity	0.5862	NPC317400
Remote Similarity	0.5833	NPC469527
Remote Similarity	0.5833	NPC45255
Remote Similarity	0.581	NPC66655
Remote Similarity	0.5802	NPC112823
Remote Similarity	0.5798	NPC266343
Remote Similarity	0.5794	NPC192623
Remote Similarity	0.5789	NPC151764
Remote Similarity	0.5789	NPC187725
Remote Similarity	0.5789	NPC141607
Remote Similarity	0.5785	NPC47286
Remote Similarity	0.5784	NPC470796
Remote Similarity	0.5784	NPC155429
Remote Similarity	0.578	NPC477770
Remote Similarity	0.5776	NPC20142
Remote Similarity	0.5776	NPC215351
Remote Similarity	0.5776	NPC58674
Remote Similarity	0.5769	NPC189371
Remote Similarity	0.5766	NPC148231
Remote Similarity	0.5758	NPC86966
Remote Similarity	0.5755	NPC299367
Remote Similarity	0.5746	NPC212176
Remote Similarity	0.5739	NPC265521
Remote Similarity	0.5738	NPC37714
Remote Similarity	0.5738	NPC152384
Remote Similarity	0.5714	NPC302129
Remote Similarity	0.5714	NPC110264
Remote Similarity	0.5714	NPC53492
Remote Similarity	0.5702	NPC185501
Remote Similarity	0.5682	NPC302169
Remote Similarity	0.5656	NPC280616
Remote Similarity	0.5656	NPC171831
Remote Similarity	0.5656	NPC242913
Remote Similarity	0.5652	NPC245259
Remote Similarity	0.5648	NPC475289
Remote Similarity	0.5648	NPC475573
Remote Similarity	0.5644	NPC181786
Remote Similarity	0.5641	NPC206764
Remote Similarity	0.5636	NPC172984
Remote Similarity	0.563	NPC226096
Remote Similarity	0.563	NPC210529
Remote Similarity	0.563	NPC175852
Remote Similarity	0.563	NPC108606
Remote Similarity	0.563	NPC164514
Remote Similarity	0.563	NPC290515
Remote Similarity	0.563	NPC160548
Remote Similarity	0.563	NPC303611
Remote Similarity	0.5625	NPC474544
Remote Similarity	0.5625	NPC1986
Remote Similarity	0.562	NPC173019
Remote Similarity	0.5614	NPC104216
Remote Similarity	0.5614	NPC1793
Remote Similarity	0.5606	NPC14950
Remote Similarity	0.56	NPC184633

Drug Structure

NPD744 OpenBabel08201723412D 21 22 0 0 1 0 0 0 0 0999 V2000 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 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 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 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 13 3 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 6 0 0 0 11 12 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010080
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	283.03
ALogP	-0.1724
MLogP	2.12
XLogP	1.565
HDA	4
HBD	3
Rotatable Bonds	5
TPSA	135.08
RO5 Violation	0