NPASS drugs

Drug Information

Drug ID:	NPD5969
Drug Name:
Molecular Formula:	C24H29N5O2
Canonical SMILES:	O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2[C@@H]2[C@H]1C=C2
Standard InCHI:	InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+
Standard InCHIKey:	AERLHOTUXIJQFV-RCPZPFRWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5969

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	353
0.1-0.2	3484
0.2-0.3	21376
0.3-0.4	3371
0.4-0.5	1922
0.5-0.6	362
0.6-0.7	22
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	0.6842	NPC18308
Remote Similarity	0.6842	NPC472832
Remote Similarity	0.6765	NPC472833
Remote Similarity	0.6506	NPC476520
Remote Similarity	0.6471	NPC477120
Remote Similarity	0.6467	NPC476521
Remote Similarity	0.6417	NPC477118
Remote Similarity	0.6407	NPC476522
Remote Similarity	0.6407	NPC476013
Remote Similarity	0.6407	NPC474986
Remote Similarity	0.6325	NPC470266
Remote Similarity	0.625	NPC476528
Remote Similarity	0.625	NPC476433
Remote Similarity	0.6228	NPC167285
Remote Similarity	0.6199	NPC476408
Remote Similarity	0.619	NPC65408
Remote Similarity	0.6183	NPC477119
Remote Similarity	0.6168	NPC296437
Remote Similarity	0.6136	NPC472834
Remote Similarity	0.6131	NPC226184
Remote Similarity	0.6131	NPC76544
Remote Similarity	0.6032	NPC473585
Remote Similarity	0.5978	NPC56233
Remote Similarity	0.5977	NPC244700
Remote Similarity	0.5744	NPC265111
Remote Similarity	0.5737	NPC317054
Remote Similarity	0.5734	NPC326364
Remote Similarity	0.573	NPC194881
Remote Similarity	0.5714	NPC89139
Remote Similarity	0.5714	NPC17273
Remote Similarity	0.5714	NPC135601
Remote Similarity	0.5714	NPC141612
Remote Similarity	0.5707	NPC164845
Remote Similarity	0.5692	NPC467063
Remote Similarity	0.5677	NPC157583
Remote Similarity	0.5657	NPC217656
Remote Similarity	0.5646	NPC116555
Remote Similarity	0.5619	NPC16659
Remote Similarity	0.5611	NPC477974
Remote Similarity	0.5607	NPC470731
Remote Similarity	0.56	NPC473763
Remote Similarity	0.56	NPC117244

Drug Structure

NPD5969 OpenBabel08211708292D 31 36 0 0 1 0 0 0 0 0999 V2000 6.8758 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9199 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0888 -2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 -0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6109 -3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6109 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 -2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 -0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7433 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7433 -3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 -1.0504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0504 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9600 -1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9600 0.5253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8698 -1.0504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8698 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8687 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1771 -2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6551 -3.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6551 -1.3530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3096 -2.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2213 -2.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 -0.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 -2.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 1.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 8 25 1 0 0 0 0 9 26 2 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 4 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 5 1 1 0 0 0 17 19 1 0 0 0 0 18 6 1 1 0 0 0 18 20 1 0 0 0 0 19 7 1 1 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 21 23 1 1 0 0 0 22 29 1 0 0 0 0 22 30 2 0 0 0 0 23 29 1 0 0 0 0 23 31 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016226
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	163925
ChEBI
CAS Number

Drug Properties

Molecular Weight	419.23
ALogP	-0.7293
MLogP	3.33
XLogP	1.572
HDA	7
HBD	0
Rotatable Bonds	6
TPSA	69.64
RO5 Violation	0