NPASS drugs

Drug Information

Drug ID:	NPD2552
Drug Name:	Etanautine
Molecular Formula:	C17H21NO.C9H10N4O4
Canonical SMILES:	OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CN(CCOC(c1ccccc1)c1ccccc1)C
Standard InCHI:	InChI=1S/C17H21NO.C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h3-12,17H,13-14H2,1-2H3;4H,3H2,1-2H3,(H,14,15)
Standard InCHIKey:	UFKLOBYBVCBTBP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2552

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	90
0.1-0.2	785
0.2-0.3	2418
0.3-0.4	8732
0.4-0.5	9027
0.5-0.6	8297
0.6-0.7	1445
0.7-0.8	93
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC316797
Intermediate Similarity	0.8131	NPC24777
Intermediate Similarity	0.8065	NPC165212
Intermediate Similarity	0.7885	NPC214200
Intermediate Similarity	0.7885	NPC228400
Intermediate Similarity	0.7863	NPC255253
Intermediate Similarity	0.7818	NPC269340
Intermediate Similarity	0.7798	NPC65855
Intermediate Similarity	0.7798	NPC292758
Intermediate Similarity	0.7677	NPC304760

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Drug Structure

NPD2552 OpenBabel08211702172D 37 39 0 0 0 0 0 0 0 0999 V2000 0.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5543 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8331 -3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8852 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -4.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -4.9543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -3.1453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9070 -1.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -4.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2379 -0.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 29 2 0 0 0 0 23 32 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 35 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 36 2 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	255.16
ALogP	0.0365
MLogP	3.11
XLogP	5.726
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	12.47
RO5 Violation	1