NPASS drugs

Drug Information

Drug ID:	NPD1147
Drug Name:	Neboglamine
Molecular Formula:	C13H24N2O3
Canonical SMILES:	N[C@H](C(=NC1CCC(CC1)(C)C)O)CCC(=O)O
Standard InCHI:	InChI=1S/C13H24N2O3/c1-13(2)7-5-9(6-8-13)15-12(18)10(14)3-4-11(16)17/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1
Standard InCHIKey:	VCRGLZYPNNAVRP-JTQLQIEISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1147

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	41
0.1-0.2	3319
0.2-0.3	16571
0.3-0.4	9561
0.4-0.5	1119
0.5-0.6	206
0.6-0.7	53
0.7-0.8	20
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	0.7794	NPC327170
Intermediate Similarity	0.7794	NPC329564
Intermediate Similarity	0.7647	NPC316826
Intermediate Similarity	0.7647	NPC327748
Intermediate Similarity	0.7647	NPC321468
Intermediate Similarity	0.7647	NPC317143
Intermediate Similarity	0.7536	NPC143722
Intermediate Similarity	0.7463	NPC38463
Intermediate Similarity	0.7391	NPC254541
Intermediate Similarity	0.7391	NPC321536
Intermediate Similarity	0.7353	NPC318260
Intermediate Similarity	0.7353	NPC317147
Intermediate Similarity	0.7246	NPC189301
Intermediate Similarity	0.7246	NPC176164
Intermediate Similarity	0.7206	NPC325985
Intermediate Similarity	0.7183	NPC302188
Intermediate Similarity	0.7143	NPC320598
Intermediate Similarity	0.7059	NPC322573
Intermediate Similarity	0.7015	NPC190184
Intermediate Similarity	0.7015	NPC197087
Remote Similarity	0.6912	NPC321118
Remote Similarity	0.6912	NPC316889
Remote Similarity	0.6892	NPC174304
Remote Similarity	0.6892	NPC325597
Remote Similarity	0.68	NPC470108
Remote Similarity	0.6757	NPC289691
Remote Similarity	0.6711	NPC470109
Remote Similarity	0.6709	NPC315897
Remote Similarity	0.6623	NPC319046
Remote Similarity	0.6623	NPC470110
Remote Similarity	0.6622	NPC327252
Remote Similarity	0.6618	NPC322946
Remote Similarity	0.6538	NPC126779
Remote Similarity	0.6522	NPC189178
Remote Similarity	0.6522	NPC263065
Remote Similarity	0.6389	NPC278209
Remote Similarity	0.6374	NPC477729
Remote Similarity	0.6329	NPC472579
Remote Similarity	0.6324	NPC84636
Remote Similarity	0.6324	NPC226027
Remote Similarity	0.6324	NPC245027
Remote Similarity	0.6324	NPC162620
Remote Similarity	0.6324	NPC328378
Remote Similarity	0.6324	NPC62045
Remote Similarity	0.6324	NPC43204
Remote Similarity	0.6324	NPC174246
Remote Similarity	0.631	NPC316242
Remote Similarity	0.6301	NPC319279
Remote Similarity	0.6282	NPC188231
Remote Similarity	0.6282	NPC222327
Remote Similarity	0.6235	NPC478017
Remote Similarity	0.6235	NPC315131
Remote Similarity	0.6235	NPC315535
Remote Similarity	0.6232	NPC273330
Remote Similarity	0.6232	NPC137958
Remote Similarity	0.6207	NPC84128
Remote Similarity	0.6207	NPC53858
Remote Similarity	0.618	NPC227051
Remote Similarity	0.6143	NPC19576
Remote Similarity	0.6143	NPC29950
Remote Similarity	0.6119	NPC297220
Remote Similarity	0.6118	NPC37681
Remote Similarity	0.6111	NPC2801
Remote Similarity	0.6104	NPC315744
Remote Similarity	0.6087	NPC324825
Remote Similarity	0.6087	NPC112890
Remote Similarity	0.6087	NPC316231
Remote Similarity	0.6067	NPC145748
Remote Similarity	0.6067	NPC155670
Remote Similarity	0.6067	NPC95478
Remote Similarity	0.6049	NPC478256
Remote Similarity	0.6024	NPC476248
Remote Similarity	0.6024	NPC43219
Remote Similarity	0.5976	NPC328457
Remote Similarity	0.597	NPC327698
Remote Similarity	0.597	NPC118459
Remote Similarity	0.5952	NPC86064
Remote Similarity	0.5942	NPC93081
Remote Similarity	0.5942	NPC140872
Remote Similarity	0.5942	NPC87359
Remote Similarity	0.5942	NPC180402
Remote Similarity	0.5921	NPC68974
Remote Similarity	0.5921	NPC321419
Remote Similarity	0.5914	NPC193386
Remote Similarity	0.5909	NPC314466
Remote Similarity	0.5897	NPC57420
Remote Similarity	0.589	NPC327831
Remote Similarity	0.5889	NPC320936
Remote Similarity	0.5875	NPC118524
Remote Similarity	0.5844	NPC314510
Remote Similarity	0.5823	NPC41429
Remote Similarity	0.5806	NPC304454
Remote Similarity	0.5775	NPC50457
Remote Similarity	0.5775	NPC327239
Remote Similarity	0.575	NPC325534
Remote Similarity	0.5747	NPC191774
Remote Similarity	0.5735	NPC329263
Remote Similarity	0.5714	NPC153370
Remote Similarity	0.5714	NPC472351
Remote Similarity	0.5714	NPC55274
Remote Similarity	0.5696	NPC313420
Remote Similarity	0.5694	NPC471131
Remote Similarity	0.5694	NPC155512
Remote Similarity	0.5658	NPC190385
Remote Similarity	0.5641	NPC477644
Remote Similarity	0.5634	NPC80350
Remote Similarity	0.5632	NPC472594
Remote Similarity	0.5632	NPC59867
Remote Similarity	0.5625	NPC278881
Remote Similarity	0.5616	NPC137327
Remote Similarity	0.561	NPC81647

Drug Structure

NPD1147 OpenBabel08201723592D 22 22 0 0 1 0 0 0 0 0999 V2000 0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 -0.8660 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 8.0000 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 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 3 1 1 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 3 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003040
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3074827
ChEBI
CAS Number

Drug Properties

Molecular Weight	256.18
ALogP	-1.1811
MLogP	2.34
XLogP	2.033
HDA	5
HBD	3
Rotatable Bonds	10
TPSA	95.91
RO5 Violation	0