NPASS drugs

Drug Information

Drug ID:	NPD5354
Drug Name:
Molecular Formula:	C22H36N2O4
Canonical SMILES:	OC(=NCC(N)(C)C)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C2)C3
Standard InCHI:	InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)
Standard InCHIKey:	VXYZBLXGCYNIHP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5354

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	51
0.1-0.2	869
0.2-0.3	15746
0.3-0.4	9705
0.4-0.5	4257
0.5-0.6	255
0.6-0.7	7
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	0.6237	NPC175419
Remote Similarity	0.6129	NPC323180
Remote Similarity	0.6105	NPC119633
Remote Similarity	0.6105	NPC171698
Remote Similarity	0.6105	NPC270957
Remote Similarity	0.6105	NPC321340
Remote Similarity	0.6087	NPC192456
Remote Similarity	0.5938	NPC323958
Remote Similarity	0.5909	NPC43219
Remote Similarity	0.5882	NPC470110
Remote Similarity	0.5843	NPC86064
Remote Similarity	0.5816	NPC283751
Remote Similarity	0.5789	NPC246956
Remote Similarity	0.5765	NPC470109
Remote Similarity	0.5745	NPC271572
Remote Similarity	0.5745	NPC474870
Remote Similarity	0.5714	NPC320478
Remote Similarity	0.5714	NPC477291
Remote Similarity	0.57	NPC159390
Remote Similarity	0.57	NPC133995
Remote Similarity	0.57	NPC247891
Remote Similarity	0.5684	NPC2096
Remote Similarity	0.5684	NPC208912
Remote Similarity	0.5657	NPC317363
Remote Similarity	0.5647	NPC470108
Remote Similarity	0.5631	NPC155985
Remote Similarity	0.5625	NPC213737
Remote Similarity	0.5625	NPC474284
Remote Similarity	0.5625	NPC474253
Remote Similarity	0.5625	NPC475820
Remote Similarity	0.5625	NPC474346

Drug Structure

NPD5354 OpenBabel08211706322D 31 35 0 0 1 0 0 0 0 0999 V2000 8.1610 -2.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6600 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 -2.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -2.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 -0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -0.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 -2.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2913 -2.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -2.2068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7599 -1.3775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5697 0.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0534 -0.1821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0049 -1.6644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5558 -2.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1590 -2.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -1.2048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5010 -0.8677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1590 -3.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -2.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -1.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 -1.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2913 -4.2108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0268 -4.2108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -0.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 3 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001502
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10475633
ChEBI
CAS Number

Drug Properties

Molecular Weight	392.27
ALogP	-0.9796
MLogP	3.22
XLogP	4.106
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	86.3
RO5 Violation	0