NPASS drugs

Drug Information

Drug ID:	NPD619
Drug Name:	Aceneuramic Acid
Molecular Formula:	C11H19NO9
Canonical SMILES:	OC[C@H]([C@H]([C@@H]([C@@H]([C@H](CC(=O)C(=O)O)O)N=C(O)C)O)O)O
Standard InCHI:	InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
Standard InCHIKey:	KBGAYAKRZNYFFG-BOHATCBPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD619

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	91
0.1-0.2	2793
0.2-0.3	15104
0.3-0.4	9417
0.4-0.5	3021
0.5-0.6	413
0.6-0.7	48
0.7-0.8	2
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8295	NPC292345
Intermediate Similarity	0.7374	NPC188453
Intermediate Similarity	0.7374	NPC42320
Remote Similarity	0.6966	NPC473984
Remote Similarity	0.6854	NPC316242
Remote Similarity	0.68	NPC160066
Remote Similarity	0.6778	NPC315535
Remote Similarity	0.6778	NPC315131
Remote Similarity	0.6778	NPC478017
Remote Similarity	0.6667	NPC477641
Remote Similarity	0.6667	NPC477643
Remote Similarity	0.6667	NPC320865
Remote Similarity	0.6628	NPC477642
Remote Similarity	0.6596	NPC145748
Remote Similarity	0.6596	NPC155670
Remote Similarity	0.6596	NPC95478
Remote Similarity	0.6566	NPC270005
Remote Similarity	0.6566	NPC208537
Remote Similarity	0.6526	NPC227051
Remote Similarity	0.6489	NPC477730
Remote Similarity	0.6364	NPC39290
Remote Similarity	0.6364	NPC159369
Remote Similarity	0.6364	NPC477729
Remote Similarity	0.6322	NPC473985
Remote Similarity	0.6322	NPC28348
Remote Similarity	0.6322	NPC474299
Remote Similarity	0.6322	NPC475808
Remote Similarity	0.6322	NPC474298
Remote Similarity	0.6316	NPC47135
Remote Similarity	0.6224	NPC477728
Remote Similarity	0.6203	NPC196612
Remote Similarity	0.619	NPC474952
Remote Similarity	0.619	NPC327252
Remote Similarity	0.619	NPC145627
Remote Similarity	0.6168	NPC227622
Remote Similarity	0.6122	NPC83839
Remote Similarity	0.6118	NPC106216
Remote Similarity	0.6118	NPC88898
Remote Similarity	0.6117	NPC470283
Remote Similarity	0.6091	NPC137453
Remote Similarity	0.6076	NPC277878
Remote Similarity	0.6067	NPC223174
Remote Similarity	0.6067	NPC327486
Remote Similarity	0.6067	NPC327753
Remote Similarity	0.6064	NPC314858
Remote Similarity	0.6064	NPC253703
Remote Similarity	0.6064	NPC200085
Remote Similarity	0.6064	NPC51695
Remote Similarity	0.6034	NPC147707
Remote Similarity	0.602	NPC277918
Remote Similarity	0.6017	NPC305261
Remote Similarity	0.5952	NPC17935
Remote Similarity	0.5941	NPC193386
Remote Similarity	0.593	NPC145658
Remote Similarity	0.5918	NPC320936
Remote Similarity	0.5909	NPC74035
Remote Similarity	0.5895	NPC316807
Remote Similarity	0.5887	NPC164476
Remote Similarity	0.5887	NPC471471
Remote Similarity	0.5882	NPC320296
Remote Similarity	0.5859	NPC253975
Remote Similarity	0.5859	NPC125253
Remote Similarity	0.5859	NPC192025
Remote Similarity	0.5856	NPC475918
Remote Similarity	0.5843	NPC195165
Remote Similarity	0.5842	NPC52533
Remote Similarity	0.5804	NPC475800
Remote Similarity	0.5802	NPC270041
Remote Similarity	0.5795	NPC325117
Remote Similarity	0.5795	NPC326651
Remote Similarity	0.5795	NPC322319
Remote Similarity	0.5784	NPC470284
Remote Similarity	0.5773	NPC314466
Remote Similarity	0.5773	NPC219340
Remote Similarity	0.5765	NPC68974
Remote Similarity	0.5765	NPC323945
Remote Similarity	0.576	NPC121601
Remote Similarity	0.5752	NPC70235
Remote Similarity	0.5747	NPC163134
Remote Similarity	0.5747	NPC471419
Remote Similarity	0.5714	NPC115800
Remote Similarity	0.5714	NPC471844
Remote Similarity	0.5714	NPC163538
Remote Similarity	0.5714	NPC475694
Remote Similarity	0.5714	NPC220922
Remote Similarity	0.5714	NPC293692
Remote Similarity	0.5714	NPC226513
Remote Similarity	0.5714	NPC473710
Remote Similarity	0.5703	NPC318142
Remote Similarity	0.5702	NPC474725
Remote Similarity	0.5698	NPC477644
Remote Similarity	0.5688	NPC473224
Remote Similarity	0.5684	NPC472594
Remote Similarity	0.5679	NPC263065
Remote Similarity	0.5679	NPC189178
Remote Similarity	0.5667	NPC323532
Remote Similarity	0.5667	NPC32148
Remote Similarity	0.5652	NPC477200
Remote Similarity	0.5618	NPC470108
Remote Similarity	0.5612	NPC475542
Remote Similarity	0.5604	NPC475127
Remote Similarity	0.5604	NPC473419
Remote Similarity	0.5604	NPC475715
Remote Similarity	0.5604	NPC268922

Drug Structure

NPD619 OpenBabel08201723202D 28 27 0 0 1 0 0 0 0 0999 V2000 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 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 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 3 13 1 0 0 0 0 4 12 2 3 0 0 0 4 14 1 0 0 0 0 5 2 1 6 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 7 3 1 6 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 6 0 0 0 9 10 1 0 0 0 0 9 18 1 6 0 0 0 10 19 1 6 0 0 0 11 20 1 0 0 0 0 11 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016062
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	14017587
ChEBI
CAS Number

Drug Properties

Molecular Weight	309.11
ALogP	-3.1945
MLogP	1.57
XLogP	-3.972
HDA	10
HBD	7
Rotatable Bonds	17
TPSA	188.11
RO5 Violation	1