NPASS drugs

Drug Information

Drug ID:	NPD1829
Drug Name:
Molecular Formula:	C15H28N4O4
Canonical SMILES:	CCC(C([C@H]1[C@H](NC(=N)N)C[C@@H]([C@H]1O)C(=O)O)N=C(O)C)CC
Standard InCHI:	InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12?,13+/m0/s1
Standard InCHIKey:	XRQDFNLINLXZLB-GKWMMFDUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1829

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	89
0.1-0.2	2129
0.2-0.3	15863
0.3-0.4	10820
0.4-0.5	1761
0.5-0.6	215
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	0.7048	NPC304454
Remote Similarity	0.6562	NPC477518
Remote Similarity	0.6449	NPC277918
Remote Similarity	0.6408	NPC316242
Remote Similarity	0.6348	NPC472736
Remote Similarity	0.6346	NPC315535
Remote Similarity	0.6346	NPC315131
Remote Similarity	0.6346	NPC478017
Remote Similarity	0.6148	NPC314686
Remote Similarity	0.6148	NPC268844
Remote Similarity	0.6095	NPC191774
Remote Similarity	0.6014	NPC142761
Remote Similarity	0.6	NPC471258
Remote Similarity	0.598	NPC328457
Remote Similarity	0.5938	NPC241294
Remote Similarity	0.5938	NPC202722
Remote Similarity	0.5938	NPC39041
Remote Similarity	0.5938	NPC471845
Remote Similarity	0.5938	NPC471846
Remote Similarity	0.5931	NPC477519
Remote Similarity	0.5912	NPC261730
Remote Similarity	0.5877	NPC477729
Remote Similarity	0.5859	NPC259586
Remote Similarity	0.5854	NPC471259
Remote Similarity	0.5847	NPC47076
Remote Similarity	0.5847	NPC134504
Remote Similarity	0.584	NPC469389
Remote Similarity	0.584	NPC473994
Remote Similarity	0.584	NPC469388
Remote Similarity	0.584	NPC472737
Remote Similarity	0.5814	NPC470621
Remote Similarity	0.5814	NPC222481
Remote Similarity	0.5789	NPC322966
Remote Similarity	0.5789	NPC203170
Remote Similarity	0.5784	NPC133183
Remote Similarity	0.576	NPC15413
Remote Similarity	0.5745	NPC477400
Remote Similarity	0.5741	NPC473984
Remote Similarity	0.5714	NPC471257
Remote Similarity	0.57	NPC278881
Remote Similarity	0.5693	NPC212106
Remote Similarity	0.5682	NPC475340
Remote Similarity	0.5649	NPC209734
Remote Similarity	0.5603	NPC304455
Remote Similarity	0.56	NPC226453
Remote Similarity	0.56	NPC313420
Remote Similarity	0.56	NPC241394
Remote Similarity	0.56	NPC103130

Drug Structure

NPD1829 OpenBabel08211701082D 30 30 0 0 1 0 0 0 0 0999 V2000 -1.7891 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 1.3383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 0.0511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 1.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 2.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 2.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 0.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -0.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -4.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 0.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 2.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 18 2 3 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 1 0 0 0 10 11 1 0 0 0 0 10 19 1 1 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 21 1 6 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 23 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000286
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	151164
ChEBI
CAS Number

Drug Properties

Molecular Weight	328.21
ALogP	-2.4793
MLogP	2.23
XLogP	1.638
HDA	8
HBD	6
Rotatable Bonds	15
TPSA	152.02
RO5 Violation	1