NPASS drugs

Drug Information

Drug ID:	NPD4081
Drug Name:
Molecular Formula:	C20H25N3O3
Canonical SMILES:	C[C@H](CC(=O)O)COc1ccc(cc1)N1CCN(CC1)c1ccncc1
Standard InCHI:	InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25)/t16-/m1/s1
Standard InCHIKey:	RVVTUJLHUHZYOD-MRXNPFEDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4081

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	196
0.1-0.2	2052
0.2-0.3	10122
0.3-0.4	3850
0.4-0.5	11274
0.5-0.6	2427
0.6-0.7	919
0.7-0.8	50
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	0.7784	NPC219963
Intermediate Similarity	0.7692	NPC14651
Intermediate Similarity	0.7692	NPC121658
Intermediate Similarity	0.7688	NPC161887
Intermediate Similarity	0.7688	NPC266551
Intermediate Similarity	0.7637	NPC476518
Intermediate Similarity	0.7626	NPC329708
Intermediate Similarity	0.7626	NPC47059
Intermediate Similarity	0.7626	NPC118832
Intermediate Similarity	0.7626	NPC274291

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Drug Structure

NPD4081 OpenBabel08211704332D 27 29 0 0 1 0 0 0 0 0999 V2000 -6.9282 -4.0000 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 -3.4641 -1.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 -6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 2 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 0.8660 0.5000 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 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 -5.1962 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 17 2 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 19 2 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 18 2 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 1 1 1 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004287
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9906649
ChEBI
CAS Number

Drug Properties

Molecular Weight	355.19
ALogP	-0.1413
MLogP	3
XLogP	2.725
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	65.9
RO5 Violation	0