NPASS drugs

Drug Information

Drug ID:	NPD5366
Drug Name:
Molecular Formula:	C22H38N4O3
Canonical SMILES:	CC(OC(=O)N1CCC(CC1)(C)N1CCC(CC1)N1C(=N[C@@H]2[C@@H]1CCCC2)O)C
Standard InCHI:	InChI=1S/C22H38N4O3/c1-16(2)29-21(28)24-14-10-22(3,11-15-24)25-12-8-17(9-13-25)26-19-7-5-4-6-18(19)23-20(26)27/h16-19H,4-15H2,1-3H3,(H,23,27)/t18-,19-/m0/s1
Standard InCHIKey:	ZXKUTOMRBVXFKV-OALUTQOASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5366

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	54
0.1-0.2	10689
0.2-0.3	16841
0.3-0.4	2801
0.4-0.5	468
0.5-0.6	36
0.6-0.7	1
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	0.6275	NPC475188

Drug Structure

NPD5366 OpenBabel08211706322D 30 33 0 0 1 0 0 0 0 0999 V2000 8.2937 0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7420 2.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 1.3578 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 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 5.1371 2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0349 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 3 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 0.6386 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6207 0.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0690 1.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -2.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 16 29 1 0 0 0 0 17 26 1 0 0 0 0 18 6 1 1 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 7 1 6 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010251
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25195463
ChEBI
CAS Number

Drug Properties

Molecular Weight	406.29
ALogP	-2.4594
MLogP	3.11
XLogP	3.917
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	68.61
RO5 Violation	0