NPASS drugs

Drug Information

Drug ID:	NPD1041
Drug Name:	PL-611
Molecular Formula:	C13H16N2O5S
Canonical SMILES:	CC(=Nc1ccc(cc1)S(=O)(=O)N1C2C1COCOC2)O
Standard InCHI:	InChI=1S/C13H16N2O5S/c1-9(16)14-10-2-4-11(5-3-10)21(17,18)15-12-6-19-8-20-7-13(12)15/h2-5,12-13H,6-8H2,1H3,(H,14,16)
Standard InCHIKey:	AEDPBBOGLHONFN-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1041

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	90
0.1-0.2	2937
0.2-0.3	15285
0.3-0.4	9840
0.4-0.5	2559
0.5-0.6	171
0.6-0.7	8
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	0.6667	NPC315403
Remote Similarity	0.6593	NPC218710
Remote Similarity	0.641	NPC307456
Remote Similarity	0.6303	NPC15839
Remote Similarity	0.626	NPC107135
Remote Similarity	0.623	NPC43655
Remote Similarity	0.619	NPC476483
Remote Similarity	0.6048	NPC297532
Remote Similarity	0.597	NPC313810
Remote Similarity	0.5952	NPC78154
Remote Similarity	0.5849	NPC477556
Remote Similarity	0.5827	NPC92689
Remote Similarity	0.5781	NPC245259
Remote Similarity	0.5741	NPC321617
Remote Similarity	0.5678	NPC66775
Remote Similarity	0.5676	NPC328683
Remote Similarity	0.5676	NPC283130
Remote Similarity	0.5606	NPC317400
Remote Similarity	0.5605	NPC287358

Drug Structure

NPD1041 OpenBabel08201723592D 22 24 0 0 1 0 0 0 0 0999 V2000 -4.0000 1.7321 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 -1.1235 2.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 2.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 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 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 1.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 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 -5.5000 0.8660 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 -0.9010 3.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 3.6228 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 -6.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 14 2 3 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 18 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012989
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	312.08
ALogP	-1.3885
MLogP	2.01
XLogP	0.753
HDA	7
HBD	1
Rotatable Bonds	5
TPSA	96.58
RO5 Violation	0