NPASS drugs

Drug Information

Drug ID:	NPD2734
Drug Name:
Molecular Formula:	C18H13ClN2O2S
Canonical SMILES:	Clc1ccc(cc1)n1nc2c(cc1=O)CCS(=O)c1c2cccc1
Standard InCHI:	InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2
Standard InCHIKey:	WHMCSFWQVGJBGM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2734

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	442
0.1-0.2	5983
0.2-0.3	13029
0.3-0.4	8726
0.4-0.5	2432
0.5-0.6	275
0.6-0.7	3
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	0.6962	NPC325599
Remote Similarity	0.6725	NPC477887
Remote Similarity	0.6323	NPC317564
Remote Similarity	0.5974	NPC187036
Remote Similarity	0.5974	NPC296163
Remote Similarity	0.5965	NPC238499
Remote Similarity	0.596	NPC302790
Remote Similarity	0.5943	NPC321617
Remote Similarity	0.593	NPC277157
Remote Similarity	0.5924	NPC313449
Remote Similarity	0.5924	NPC192209
Remote Similarity	0.5915	NPC328590
Remote Similarity	0.5893	NPC300299
Remote Similarity	0.5889	NPC316910
Remote Similarity	0.5856	NPC474791
Remote Similarity	0.5848	NPC207554
Remote Similarity	0.5823	NPC31651
Remote Similarity	0.5814	NPC471574
Remote Similarity	0.5811	NPC326792
Remote Similarity	0.5808	NPC53044
Remote Similarity	0.5806	NPC91895
Remote Similarity	0.5805	NPC477890
Remote Similarity	0.5796	NPC288232
Remote Similarity	0.5776	NPC257490
Remote Similarity	0.5723	NPC2823
Remote Similarity	0.5714	NPC136002
Remote Similarity	0.5706	NPC478186
Remote Similarity	0.5698	NPC83214
Remote Similarity	0.5695	NPC328877
Remote Similarity	0.5689	NPC187231
Remote Similarity	0.5689	NPC473417
Remote Similarity	0.5667	NPC117032
Remote Similarity	0.5663	NPC476950
Remote Similarity	0.5663	NPC476140
Remote Similarity	0.5663	NPC469949
Remote Similarity	0.5657	NPC478040
Remote Similarity	0.5647	NPC313352
Remote Similarity	0.5638	NPC116961
Remote Similarity	0.5638	NPC75496
Remote Similarity	0.5635	NPC281094
Remote Similarity	0.5635	NPC295021

Drug Structure

NPD2734 OpenBabel08211702552D 24 27 0 0 0 0 0 0 0 0999 V2000 2.8993 2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 2.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 1.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.4010 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 1.7321 -1.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -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 -3.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -0.5000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 23 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015243
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	195253
ChEBI
CAS Number

Drug Properties

Molecular Weight	356.04
ALogP	-0.0846
MLogP	2.78
XLogP	3.205
HDA	4
HBD	0
Rotatable Bonds	2
TPSA	68.95
RO5 Violation	0