NPASS drugs

Drug Information

Drug ID:	NPD3590
Drug Name:
Molecular Formula:	C19H25N5O3
Canonical SMILES:	CCCCn1c(Cc2cc(OC)c(c(c2)OC)OC)nc2c1ncnc2N
Standard InCHI:	InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
Standard InCHIKey:	TUOSCZDRWRYPRS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3590

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	514
0.1-0.2	3705
0.2-0.3	9250
0.3-0.4	4580
0.4-0.5	9814
0.5-0.6	2670
0.6-0.7	330
0.7-0.8	26
0.8-0.85	1
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8387	NPC160666
Intermediate Similarity	0.7926	NPC136924
Intermediate Similarity	0.7926	NPC308906
Intermediate Similarity	0.7909	NPC35761
Intermediate Similarity	0.7844	NPC250178
Intermediate Similarity	0.7818	NPC46970
Intermediate Similarity	0.7803	NPC237978
Intermediate Similarity	0.7689	NPC115595
Intermediate Similarity	0.7617	NPC472031
Intermediate Similarity	0.7617	NPC472067

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Drug Structure

NPD3590 OpenBabel08211703112D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -3.3412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -2.4752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 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 3.5116 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -4.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 -3.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002361
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	448965
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.20
ALogP	-1.3428
MLogP	2.67
XLogP	2.335
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	97.31
RO5 Violation	0