NPASS drugs

Drug Information

Drug ID:	NPD5339
Drug Name:
Molecular Formula:	C22H34N4O2
Canonical SMILES:	CN[C@@H](C(=O)N1CCC[C@H]1C(=NCC1CCC(CC1)N)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17?,18?,19-,20+/m1/s1
Standard InCHIKey:	MDSVGJAUFNXYRR-TUNPWDSISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5339

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	103
0.1-0.2	662
0.2-0.3	4211
0.3-0.4	15503
0.4-0.5	7997
0.5-0.6	1826
0.6-0.7	376
0.7-0.8	169
0.8-0.85	32
0.85-0.9	9
0.9-0.95	2
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9091	NPC200964
High Similarity	0.9016	NPC71684
High Similarity	0.876	NPC315276
High Similarity	0.876	NPC285926
High Similarity	0.876	NPC14672
High Similarity	0.875	NPC200589
High Similarity	0.8682	NPC255447
High Similarity	0.8672	NPC473322
High Similarity	0.8571	NPC6975
High Similarity	0.8537	NPC470545

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Drug Structure

NPD5339 OpenBabel08211706322D 32 34 0 0 1 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 2.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 3.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 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 -2.9190 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 1.9865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5428 3.9428 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 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 -3.7507 4.9210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.6994 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 -2.5032 -0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 5.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 5.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 -0.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 18 23 1 0 0 0 0 19 14 1 6 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 1 0 0 0 20 26 1 0 0 0 0 21 25 2 3 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014646
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	448763
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.27
ALogP	-3.2345
MLogP	3.22
XLogP	3.843
HDA	6
HBD	3
Rotatable Bonds	11
TPSA	90.95
RO5 Violation	0