NPASS drugs

Drug Information

Drug ID:	NPD9670
Drug Name:	Talabostat Mesylate
Molecular Formula:	C9H19BN2O3.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.CC([C@@H](C(=O)N1CCC[C@H]1B(O)O)N)C
Standard InCHI:	InChI=1S/C9H19BN2O3.CH4O3S/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15;1-5(2,3)4/h6-8,14-15H,3-5,11H2,1-2H3;1H3,(H,2,3,4)/t7-,8-;/m0./s1
Standard InCHIKey:	OXYYOEIGQRXGPI-WSZWBAFRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9670

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	226
0.1-0.2	20975
0.2-0.3	8101
0.3-0.4	1151
0.4-0.5	335
0.5-0.6	89
0.6-0.7	12
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	0.7183	NPC327272
Remote Similarity	0.6714	NPC322274
Remote Similarity	0.6528	NPC196007
Remote Similarity	0.6528	NPC214532
Remote Similarity	0.6528	NPC76297
Remote Similarity	0.6351	NPC266888
Remote Similarity	0.6351	NPC161774
Remote Similarity	0.6351	NPC256312
Remote Similarity	0.6351	NPC209156
Remote Similarity	0.6351	NPC320221
Remote Similarity	0.6286	NPC287693
Remote Similarity	0.6182	NPC234196
Remote Similarity	0.6129	NPC204607
Remote Similarity	0.5968	NPC17244
Remote Similarity	0.5949	NPC312315
Remote Similarity	0.5833	NPC84182
Remote Similarity	0.5833	NPC128005
Remote Similarity	0.5802	NPC470783
Remote Similarity	0.575	NPC31756
Remote Similarity	0.5694	NPC475397
Remote Similarity	0.5694	NPC473528
Remote Similarity	0.5694	NPC207247
Remote Similarity	0.5694	NPC474907
Remote Similarity	0.5679	NPC476137
Remote Similarity	0.5679	NPC476156
Remote Similarity	0.5679	NPC476117
Remote Similarity	0.5679	NPC476243
Remote Similarity	0.5676	NPC250953
Remote Similarity	0.561	NPC476302
Remote Similarity	0.561	NPC23984
Remote Similarity	0.5606	NPC321118
Remote Similarity	0.5606	NPC316889

Drug Structure

NPD9670 OpenBabel08211713452D 25 24 0 0 1 0 0 0 0 0999 V2000 5.1511 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1511 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -4.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2851 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4190 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -3.7788 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -2.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -4.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5171 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5171 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5171 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5171 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5171 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1511 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -5.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0171 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 7 10 1 1 0 0 0 7 12 1 0 0 0 0 8 6 1 1 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 19 20 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	214.15
ALogP	-2.2096
MLogP	1.79
XLogP	-0.567
HDA	5
HBD	3
Rotatable Bonds	9
TPSA	86.79
RO5 Violation	0