NPASS drugs

Drug Information

Drug ID:	NPD2161
Drug Name:	Rolipram
Molecular Formula:	C16H21NO3
Canonical SMILES:	COc1ccc(cc1OC1CCCC1)C1CN=C(C1)O
Standard InCHI:	InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
Standard InCHIKey:	HJORMJIFDVBMOB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2161

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	121
0.1-0.2	930
0.2-0.3	2706
0.3-0.4	9592
0.4-0.5	3690
0.5-0.6	8472
0.6-0.7	4545
0.7-0.8	795
0.8-0.85	35
0.85-0.9	4
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
High Similarity	0.8686	NPC218530
High Similarity	0.854	NPC130595
High Similarity	0.854	NPC93882
High Similarity	0.8519	NPC153990
Intermediate Similarity	0.8478	NPC285078
Intermediate Similarity	0.8478	NPC6854
Intermediate Similarity	0.8478	NPC313737
Intermediate Similarity	0.8467	NPC308885
Intermediate Similarity	0.8467	NPC255550
Intermediate Similarity	0.8444	NPC301713

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Drug Structure

NPD2161 OpenBabel08211701392D 21 23 0 0 1 0 0 0 0 0999 V2000 -5.4128 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.2024 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 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 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 1.4945 -0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -0.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 13 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003593
DrugBank	DB01954
ChEMBL	CHEMBL63
IUPHAR/BPS
PharmaGKB	PA153906323
KEGG Drug	D01783
PubChem CID	5092
ChEBI	104872
CAS Number	61413-54-5

Drug Properties

Molecular Weight	275.15
ALogP	-1.9738
MLogP	2.78
XLogP	2.626
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	51.05
RO5 Violation	0