NPASS drugs

Drug Information

Drug ID:	NPD1824
Drug Name:	Risotilide
Molecular Formula:	C15H27N3O4S2
Canonical SMILES:	CC(NCCN(S(=O)(=O)c1ccc(cc1)NS(=O)(=O)C)C(C)C)C
Standard InCHI:	InChI=1S/C15H27N3O4S2/c1-12(2)16-10-11-18(13(3)4)24(21,22)15-8-6-14(7-9-15)17-23(5,19)20/h6-9,12-13,16-17H,10-11H2,1-5H3
Standard InCHIKey:	GLIRXHQYWRYQDV-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1824

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	345
0.1-0.2	9855
0.2-0.3	13538
0.3-0.4	5247
0.4-0.5	1683
0.5-0.6	196
0.6-0.7	20
0.7-0.8	5
0.8-0.85	1
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	0.8384	NPC315403
Intermediate Similarity	0.7822	NPC43655
Intermediate Similarity	0.767	NPC107135
Intermediate Similarity	0.7607	NPC218710
Intermediate Similarity	0.7238	NPC297532
Intermediate Similarity	0.7071	NPC35599
Remote Similarity	0.6923	NPC134825
Remote Similarity	0.6752	NPC313362
Remote Similarity	0.6718	NPC321053
Remote Similarity	0.6634	NPC301874
Remote Similarity	0.6566	NPC271732
Remote Similarity	0.6508	NPC31651
Remote Similarity	0.6481	NPC229477
Remote Similarity	0.6387	NPC328877
Remote Similarity	0.6373	NPC66775
Remote Similarity	0.6303	NPC474430
Remote Similarity	0.6262	NPC307456
Remote Similarity	0.6195	NPC92689
Remote Similarity	0.6147	NPC15839
Remote Similarity	0.6106	NPC173991
Remote Similarity	0.6083	NPC291610
Remote Similarity	0.6071	NPC262295
Remote Similarity	0.6068	NPC317400
Remote Similarity	0.6053	NPC469897
Remote Similarity	0.6018	NPC30445
Remote Similarity	0.6018	NPC111233
Remote Similarity	0.5985	NPC328590
Remote Similarity	0.5968	NPC20322
Remote Similarity	0.594	NPC475915
Remote Similarity	0.5923	NPC313673
Remote Similarity	0.5913	NPC191444
Remote Similarity	0.5897	NPC476483
Remote Similarity	0.5888	NPC98269
Remote Similarity	0.5888	NPC325662
Remote Similarity	0.5868	NPC326792
Remote Similarity	0.5856	NPC119677
Remote Similarity	0.5833	NPC12857
Remote Similarity	0.5833	NPC317642
Remote Similarity	0.5826	NPC176858
Remote Similarity	0.5822	NPC473429
Remote Similarity	0.5804	NPC169016
Remote Similarity	0.5776	NPC78154
Remote Similarity	0.5714	NPC473417
Remote Similarity	0.5682	NPC125416
Remote Similarity	0.5678	NPC108800
Remote Similarity	0.5664	NPC162417
Remote Similarity	0.5664	NPC316104
Remote Similarity	0.5656	NPC75496
Remote Similarity	0.5648	NPC139658
Remote Similarity	0.5648	NPC302129
Remote Similarity	0.5639	NPC476440
Remote Similarity	0.5607	NPC122327
Remote Similarity	0.5607	NPC113000
Remote Similarity	0.5607	NPC112609

Drug Structure

NPD1824 OpenBabel08211701082D 26 26 0 0 0 0 0 0 0 0999 V2000 -3.4641 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4641 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4641 -3.0000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -2.1340 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 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.4641 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 -3.9641 -2.1340 0.0000 N 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 -2.9641 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 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 -3.4641 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 0.4641 0.0000 H 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 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015611
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	377.14
ALogP	-2.0635
MLogP	2.12
XLogP	1.843
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	112.34
RO5 Violation	0