NPASS drugs

Drug Information

Drug ID:	NPD842
Drug Name:	Pomaglumetad Methionil
Molecular Formula:	C12H18N2O7S2
Canonical SMILES:	CSCC[C@@H](C(=N[C@]1(CS(=O)(=O)[C@@H]2[C@H]1[C@H]2C(=O)O)C(=O)O)O)N
Standard InCHI:	InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1
Standard InCHIKey:	VOYCNOJFAJAILW-CAMHOICYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD842

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	55
0.1-0.2	8683
0.2-0.3	17136
0.3-0.4	4476
0.4-0.5	431
0.5-0.6	90
0.6-0.7	18
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	0.7143	NPC315897
Remote Similarity	0.6778	NPC222327
Remote Similarity	0.6778	NPC188231
Remote Similarity	0.6538	NPC193386
Remote Similarity	0.6481	NPC117829
Remote Similarity	0.6374	NPC174304
Remote Similarity	0.6374	NPC325597
Remote Similarity	0.6277	NPC126779
Remote Similarity	0.6264	NPC289691
Remote Similarity	0.617	NPC319046
Remote Similarity	0.6111	NPC321419
Remote Similarity	0.6111	NPC327170
Remote Similarity	0.6111	NPC329564
Remote Similarity	0.6111	NPC143722
Remote Similarity	0.6	NPC321468
Remote Similarity	0.6	NPC254541
Remote Similarity	0.6	NPC317143
Remote Similarity	0.6	NPC327748
Remote Similarity	0.6	NPC316826
Remote Similarity	0.5943	NPC69374
Remote Similarity	0.5943	NPC90476
Remote Similarity	0.5889	NPC176164
Remote Similarity	0.5889	NPC189301
Remote Similarity	0.5824	NPC321536
Remote Similarity	0.5824	NPC320598
Remote Similarity	0.5778	NPC318260
Remote Similarity	0.5778	NPC317147
Remote Similarity	0.5773	NPC15864
Remote Similarity	0.5726	NPC50694
Remote Similarity	0.5702	NPC329305
Remote Similarity	0.5667	NPC325985
Remote Similarity	0.5667	NPC38463
Remote Similarity	0.5635	NPC201968
Remote Similarity	0.5614	NPC40663

Drug Structure

NPD842 OpenBabel08201723412D 28 29 0 0 1 0 0 0 0 0999 V2000 -2.0215 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -4.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -4.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -3.8833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8171 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1590 -2.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3179 -4.1924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -2.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -3.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -4.9126 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 2.5258 -5.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -3.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -2.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 0.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -3.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 2 1 1 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 6 0 0 0 7 8 1 0 0 0 0 7 12 1 1 0 0 0 8 23 1 1 0 0 0 9 14 2 3 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 11 1 6 0 0 0 12 14 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 21 23 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	366.06
ALogP	-2.2514
MLogP	1.57
XLogP	-3.461
HDA	9
HBD	4
Rotatable Bonds	12
TPSA	201.03
RO5 Violation	0