NPASS drugs

Drug Information

Drug ID:	NPD3715
Drug Name:	Perindopril
Molecular Formula:	C19H32N2O5
Canonical SMILES:	CCC[C@@H](C(=O)OCC)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C
Standard InCHI:	InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
Standard InCHIKey:	IPVQLZZIHOAWMC-QXKUPLGCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3715

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	70
0.1-0.2	1333
0.2-0.3	15471
0.3-0.4	11336
0.4-0.5	2121
0.5-0.6	467
0.6-0.7	86
0.7-0.8	6
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	0.7917	NPC322966
Intermediate Similarity	0.7576	NPC476019
Intermediate Similarity	0.7556	NPC327272
Intermediate Similarity	0.7238	NPC220234
Intermediate Similarity	0.7064	NPC323720
Intermediate Similarity	0.7	NPC322274
Remote Similarity	0.699	NPC471098
Remote Similarity	0.699	NPC62263
Remote Similarity	0.699	NPC173763
Remote Similarity	0.6893	NPC474576

Showing 1 to 10 of 184 entries

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Drug Structure

NPD3715 OpenBabel08211703112D 28 29 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 -0.2068 6.2416 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 -0.8760 5.4984 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 -1.5878 -0.8090 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 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 -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 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 -0.9271 2.8532 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 4 1 0 0 0 0 2 5 1 0 0 0 0 4 8 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 3 1 1 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 9 1 1 0 0 0 13 15 1 0 0 0 0 14 8 1 6 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 10 1 1 0 0 0 15 21 1 0 0 0 0 16 18 1 1 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001114; DAP000810
DrugBank	DB00790
ChEMBL	CHEMBL1581
IUPHAR/BPS	6367
PharmaGKB	PA450877
KEGG Drug	D03753
PubChem CID	107807
ChEBI	8024
CAS Number	82834-16-0

Drug Properties

Molecular Weight	368.23
ALogP	-2.6874
MLogP	2.78
XLogP	2.578
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	95.94
RO5 Violation	0