NPASS drugs

Drug Information

Drug ID:	NPD3945
Drug Name:	RPR-101821
Molecular Formula:	C20H22N2O2
Canonical SMILES:	N[C@@H]1CCCC[C@H]1OCc1ccc(cc1)c1nc2c(o1)cccc2
Standard InCHI:	InChI=1S/C20H22N2O2/c21-16-5-1-3-7-18(16)23-13-14-9-11-15(12-10-14)20-22-17-6-2-4-8-19(17)24-20/h2,4,6,8-12,16,18H,1,3,5,7,13,21H2/t16-,18-/m1/s1
Standard InCHIKey:	YOWIFYHPZZADKG-SJLPKXTDSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3945

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	350
0.1-0.2	2236
0.2-0.3	9692
0.3-0.4	2981
0.4-0.5	11749
0.5-0.6	2777
0.6-0.7	986
0.7-0.8	119
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7991	NPC196718
Intermediate Similarity	0.7909	NPC102593
Intermediate Similarity	0.7867	NPC38237
Intermediate Similarity	0.7752	NPC314633
Intermediate Similarity	0.7736	NPC187501
Intermediate Similarity	0.7729	NPC161801
Intermediate Similarity	0.7696	NPC323969
Intermediate Similarity	0.7668	NPC473186
Intermediate Similarity	0.7653	NPC286195
Intermediate Similarity	0.7634	NPC329631

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Drug Structure

NPD3945 OpenBabel08211704332D 26 29 0 0 1 0 0 0 0 0999 V2000 -7.8417 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -1.5933 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 -6.9757 -3.0933 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 -6.9757 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 0.7431 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 -2.6456 -1.5933 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 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 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 -6.1097 -2.5933 0.0000 C 0 0 2 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 -6.1097 -1.5933 0.0000 C 0 0 2 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 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -3.0933 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 -5.2437 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -4.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 16 1 0 0 0 0 6 17 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 6 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 1 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003703
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	322.17
ALogP	-2.2993
MLogP	3.22
XLogP	4.292
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	61.28
RO5 Violation	0