NPASS drugs

Drug Information

Drug ID:	NPD5359
Drug Name:
Molecular Formula:	C22H36N4O5
Canonical SMILES:	ON=C([C@H]([C@H](C(=O)N1CCCCC1)CC1CCCC1)CN1C(=O)N(C(C1=O)(C)C)C)O
Standard InCHI:	InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
Standard InCHIKey:	GFUITADOEPNRML-SJORKVTESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5359

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	3042
0.2-0.3	16598
0.3-0.4	9832
0.4-0.5	1147
0.5-0.6	170
0.6-0.7	10
0.7-0.8	0
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
Remote Similarity	0.6455	NPC134504
Remote Similarity	0.6455	NPC47076
Remote Similarity	0.6435	NPC241394
Remote Similarity	0.6408	NPC472351
Remote Similarity	0.6348	NPC128303
Remote Similarity	0.6275	NPC23984
Remote Similarity	0.6262	NPC237535
Remote Similarity	0.6195	NPC220234
Remote Similarity	0.608	NPC477237
Remote Similarity	0.6019	NPC304454
Remote Similarity	0.5984	NPC477238
Remote Similarity	0.5963	NPC322966
Remote Similarity	0.5905	NPC84128
Remote Similarity	0.5905	NPC53858
Remote Similarity	0.59	NPC256312
Remote Similarity	0.59	NPC266888
Remote Similarity	0.59	NPC209156
Remote Similarity	0.59	NPC161774
Remote Similarity	0.5897	NPC124554
Remote Similarity	0.5897	NPC5864
Remote Similarity	0.5897	NPC301148
Remote Similarity	0.5865	NPC476117
Remote Similarity	0.5865	NPC476156
Remote Similarity	0.5865	NPC476137
Remote Similarity	0.5865	NPC476243
Remote Similarity	0.5859	NPC160688
Remote Similarity	0.5849	NPC235078
Remote Similarity	0.581	NPC476302
Remote Similarity	0.5804	NPC173763
Remote Similarity	0.5804	NPC62263
Remote Similarity	0.5804	NPC471098
Remote Similarity	0.5804	NPC315237
Remote Similarity	0.5798	NPC124549
Remote Similarity	0.5785	NPC207820
Remote Similarity	0.5769	NPC312315
Remote Similarity	0.5769	NPC31756
Remote Similarity	0.5766	NPC477400
Remote Similarity	0.5727	NPC473525
Remote Similarity	0.5725	NPC470654
Remote Similarity	0.5725	NPC470653
Remote Similarity	0.5725	NPC470650
Remote Similarity	0.5714	NPC198344
Remote Similarity	0.5714	NPC296043
Remote Similarity	0.5714	NPC474576
Remote Similarity	0.57	NPC196007
Remote Similarity	0.57	NPC214532
Remote Similarity	0.57	NPC76297
Remote Similarity	0.569	NPC472736
Remote Similarity	0.5688	NPC477539
Remote Similarity	0.568	NPC309731
Remote Similarity	0.5669	NPC28542
Remote Similarity	0.5669	NPC329216
Remote Similarity	0.5667	NPC323720
Remote Similarity	0.566	NPC470783
Remote Similarity	0.5656	NPC171734
Remote Similarity	0.5656	NPC67009
Remote Similarity	0.5641	NPC475188
Remote Similarity	0.5636	NPC322672
Remote Similarity	0.563	NPC470592
Remote Similarity	0.5625	NPC475801
Remote Similarity	0.5625	NPC474593
Remote Similarity	0.5615	NPC315188

Drug Structure

NPD5359 OpenBabel08211706322D 33 35 0 0 1 0 0 0 0 0999 V2000 0.3004 -1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1292 0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6431 1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 3.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4787 -0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6922 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 2.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7486 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5905 0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9066 0.3271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0646 -0.1590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0646 -1.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9066 1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 -1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 1.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 0.3271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9066 -1.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7486 1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -1.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 -2.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9066 -2.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 -3.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 25 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 26 1 0 0 0 0 16 13 1 1 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 14 1 6 0 0 0 17 18 1 0 0 0 0 18 23 2 3 0 0 0 18 27 1 0 0 0 0 19 25 1 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 20 29 2 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 21 30 2 0 0 0 0 22 24 1 0 0 0 0 23 31 1 0 0 0 0 27 32 1 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003574; DNC004103
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9824350
ChEBI
CAS Number

Drug Properties

Molecular Weight	436.27
ALogP	-2.3146
MLogP	2.89
XLogP	2.328
HDA	7
HBD	2
Rotatable Bonds	13
TPSA	113.75
RO5 Violation	0