NPASS drugs

Drug Information

Drug ID:	NPD3843
Drug Name:
Molecular Formula:	C20H19N5O3S2
Canonical SMILES:	OC(=Nc1cccc(c1)S(=O)(=O)NCCc1c[nH]c2c1cccc2)Nc1nccs1
Standard InCHI:	InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)
Standard InCHIKey:	NYYVMDXWTXBRNW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3843

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	786
0.1-0.2	11213
0.2-0.3	13453
0.3-0.4	2538
0.4-0.5	1402
0.5-0.6	1062
0.6-0.7	409
0.7-0.8	26
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8021	NPC164228
Intermediate Similarity	0.7487	NPC216713
Intermediate Similarity	0.7474	NPC135141
Intermediate Similarity	0.7474	NPC92796
Intermediate Similarity	0.7366	NPC288838
Intermediate Similarity	0.734	NPC53947
Intermediate Similarity	0.7333	NPC469308
Intermediate Similarity	0.7326	NPC471957
Intermediate Similarity	0.7211	NPC470823
Intermediate Similarity	0.72	NPC59269

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Drug Structure

NPD3843 OpenBabel08211704332D 34 37 0 0 0 0 0 0 0 0999 V2000 -5.6887 1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 2.4546 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 -0.0000 3.0000 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 -4.7377 1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 3.1237 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 2.9641 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 5.5388 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 -2.5933 2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 2.8147 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 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 4.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 3.3147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 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 0.0000 -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 4.2731 4.5878 0.0000 S 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 -3.2319 4.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 15 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 15 24 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 3 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 22 31 1 0 0 0 0 23 30 1 0 0 0 0 23 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 30 2 0 0 0 0 28 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001062
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10455977
ChEBI
CAS Number

Drug Properties

Molecular Weight	441.09
ALogP	-0.5736
MLogP	2.56
XLogP	4.051
HDA	8
HBD	4
Rotatable Bonds	9
TPSA	156.09
RO5 Violation	0