NPASS drugs

Drug Information

Drug ID:	NPD2394
Drug Name:	Elubrixin
Molecular Formula:	C17H17Cl2FN4O4S
Canonical SMILES:	OC(=Nc1cccc(c1Cl)F)Nc1ccc(c(c1O)S(=O)(=O)N1CCNCC1)Cl
Standard InCHI:	InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)
Standard InCHIKey:	YQYFEGTYCUQBEI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2394

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	9682
0.2-0.3	5900
0.3-0.4	11679
0.4-0.5	3059
0.5-0.6	128
0.6-0.7	0
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	0.5829	NPC125416
Remote Similarity	0.582	NPC47986
Remote Similarity	0.5729	NPC315257
Remote Similarity	0.5694	NPC149402
Remote Similarity	0.5622	NPC321053
Remote Similarity	0.5613	NPC471785
Remote Similarity	0.5607	NPC255721

Drug Structure

NPD2394 OpenBabel08211702172D 33 35 0 0 0 0 0 0 0 0999 V2000 5.0518 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -1.9444 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -4.8611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -3.8889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -3.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -3.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -1.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -2.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -0.0000 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 -3.8889 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -4.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -1.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 11 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 29 1 0 0 0 0 17 22 2 3 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 21 30 1 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 29 2 0 0 0 0 28 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000387
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10479502
ChEBI
CAS Number

Drug Properties

Molecular Weight	462.03
ALogP	0.123
MLogP	2.01
XLogP	3.455
HDA	7
HBD	4
Rotatable Bonds	10
TPSA	122.64
RO5 Violation	0