NPASS drugs

Drug Information

Drug ID:	NPD2682
Drug Name:	perindoprilat
Molecular Formula:	C17H28N2O5
Canonical SMILES:	CCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C
Standard InCHI:	InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
Standard InCHIKey:	ODAIHABQVKJNIY-PEDHHIEDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2682

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	66
0.1-0.2	2274
0.2-0.3	16979
0.3-0.4	9627
0.4-0.5	1510
0.5-0.6	358
0.6-0.7	70
0.7-0.8	5
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	0.8095	NPC327272
Intermediate Similarity	0.75	NPC322274
Intermediate Similarity	0.7474	NPC322966
Intermediate Similarity	0.7356	NPC320221
Intermediate Similarity	0.7143	NPC287693
Intermediate Similarity	0.7093	NPC15864
Remote Similarity	0.697	NPC476019
Remote Similarity	0.6759	NPC241394
Remote Similarity	0.6699	NPC117829
Remote Similarity	0.6667	NPC128303

Showing 1 to 10 of 147 entries

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Drug Structure

NPD2682 OpenBabel08211702172D 27 28 0 0 1 0 0 0 0 0999 V2000 3.3457 3.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 3.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7202 3.3884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 4.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 2.6453 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 -1.2872 1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 5.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 4.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 5.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -2.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 2 1 1 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 7 1 1 0 0 0 11 13 1 0 0 0 0 12 6 1 6 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 8 1 1 0 0 0 13 19 1 0 0 0 0 14 17 1 1 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	6373
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.20
ALogP	-3.1888
MLogP	2.56
XLogP	1.834
HDA	7
HBD	3
Rotatable Bonds	12
TPSA	106.94
RO5 Violation	0