NPASS drugs

Drug Information

Drug ID:	NPD397
Drug Name:	beta alethine
Molecular Formula:	C10H22N4O2S2
Canonical SMILES:	NCCC(=NCCSSCCN=C(CCN)O)O
Standard InCHI:	InChI=1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)
Standard InCHIKey:	WELIVEBWRWAGOM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD397

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	4975
0.1-0.2	21985
0.2-0.3	2998
0.3-0.4	655
0.4-0.5	199
0.5-0.6	68
0.6-0.7	9
0.7-0.8	1
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
Intermediate Similarity	0.7059	NPC319175
Remote Similarity	0.6842	NPC321419
Remote Similarity	0.6512	NPC328698
Remote Similarity	0.6458	NPC319114
Remote Similarity	0.625	NPC126779
Remote Similarity	0.625	NPC321202
Remote Similarity	0.6129	NPC174304
Remote Similarity	0.6129	NPC325597
Remote Similarity	0.6111	NPC125736
Remote Similarity	0.6094	NPC319046
Remote Similarity	0.5968	NPC289691
Remote Similarity	0.5962	NPC297220
Remote Similarity	0.5962	NPC213876
Remote Similarity	0.5962	NPC185755
Remote Similarity	0.5882	NPC326521
Remote Similarity	0.5789	NPC321118
Remote Similarity	0.5789	NPC316889
Remote Similarity	0.569	NPC327831
Remote Similarity	0.566	NPC306238
Remote Similarity	0.566	NPC248970
Remote Similarity	0.5625	NPC69179
Remote Similarity	0.5625	NPC25237

Drug Structure

NPD397 OpenBabel08201723122D 24 23 0 0 0 0 0 0 0 0999 V2000 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 4.3301 6.5000 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 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 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 6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 3 0 0 0 9 15 1 0 0 0 0 10 14 2 3 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002458
DrugBank	DB05800
ChEMBL	CHEMBL1183627
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	69532
ChEBI
CAS Number	646-08-2

Drug Properties

Molecular Weight	294.12
ALogP	-0.791
MLogP	1.68
XLogP	-0.62
HDA	6
HBD	4
Rotatable Bonds	15
TPSA	167.82
RO5 Violation	1