NPASS drugs

Drug Information

Drug ID:	NPD2602
Drug Name:
Molecular Formula:	C17H23N5O2
Canonical SMILES:	O=C1CCC(=O)N1CC1CCC2N(C1)CCN(C2)c1ncccn1
Standard InCHI:	InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2
Standard InCHIKey:	UXWBIYCPUVWKHP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2602

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	240
0.1-0.2	22676
0.2-0.3	4127
0.3-0.4	2413
0.4-0.5	1228
0.5-0.6	199
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	0.656	NPC326364
Remote Similarity	0.6218	NPC76544
Remote Similarity	0.6218	NPC167285
Remote Similarity	0.6218	NPC226184
Remote Similarity	0.6212	NPC476128
Remote Similarity	0.6115	NPC27699
Remote Similarity	0.6025	NPC197068
Remote Similarity	0.5971	NPC222061
Remote Similarity	0.5893	NPC472833
Remote Similarity	0.5882	NPC18308
Remote Similarity	0.5882	NPC472832
Remote Similarity	0.5875	NPC65408
Remote Similarity	0.5833	NPC256849
Remote Similarity	0.5782	NPC68938
Remote Similarity	0.5767	NPC476521
Remote Similarity	0.5762	NPC109322
Remote Similarity	0.575	NPC296437
Remote Similarity	0.5745	NPC163105
Remote Similarity	0.5741	NPC476433
Remote Similarity	0.5741	NPC476528
Remote Similarity	0.574	NPC60537
Remote Similarity	0.5724	NPC180493
Remote Similarity	0.5714	NPC470266
Remote Similarity	0.5714	NPC207633
Remote Similarity	0.5706	NPC476520
Remote Similarity	0.5706	NPC476522
Remote Similarity	0.5706	NPC476013
Remote Similarity	0.5706	NPC474986
Remote Similarity	0.5697	NPC476408
Remote Similarity	0.5671	NPC89139
Remote Similarity	0.5663	NPC244700
Remote Similarity	0.5652	NPC210947
Remote Similarity	0.561	NPC217656
Remote Similarity	0.5605	NPC470138

Drug Structure

NPD2602 OpenBabel08211702172D 24 27 0 0 1 0 0 0 0 0999 V2000 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.9757 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 -2.5981 -2.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1836 -3.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4236 -0.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC006590
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9799246
ChEBI
CAS Number

Drug Properties

Molecular Weight	329.19
ALogP	-0.9932
MLogP	2.56
XLogP	-0.057
HDA	7
HBD	0
Rotatable Bonds	3
TPSA	69.64
RO5 Violation	0