NPASS drugs

Drug Information

Drug ID:	NPD5725
Drug Name:	Ramipril
Molecular Formula:	C23H32N2O5
Canonical SMILES:	CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)C)CCc1ccccc1
Standard InCHI:	InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
Standard InCHIKey:	HDACQVRGBOVJII-JBDAPHQKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5725

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	83
0.1-0.2	570
0.2-0.3	1884
0.3-0.4	11227
0.4-0.5	14364
0.5-0.6	2222
0.6-0.7	401
0.7-0.8	138
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	0.8182	NPC315266
Intermediate Similarity	0.7986	NPC52748
Intermediate Similarity	0.7986	NPC476978
Intermediate Similarity	0.7972	NPC269398
Intermediate Similarity	0.7972	NPC263493
Intermediate Similarity	0.7959	NPC2501
Intermediate Similarity	0.7958	NPC98424
Intermediate Similarity	0.7958	NPC470884
Intermediate Similarity	0.7958	NPC476133
Intermediate Similarity	0.7958	NPC178662

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Drug Structure

NPD5725 OpenBabel08211708292D 32 34 0 0 1 0 0 0 0 0999 V2000 4.5679 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 4.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 3.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 4.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 2.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 3.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 -1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0679 2.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 -0.9036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0199 -0.5945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0199 -2.2126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -3.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -1.4036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -3.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -3.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -4.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 2 1 6 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 17 10 1 6 0 0 0 17 19 1 0 0 0 0 18 13 1 1 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 11 1 6 0 0 0 19 25 1 0 0 0 0 20 22 1 6 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000581
DrugBank	DB00178
ChEMBL	CHEMBL1168
IUPHAR/BPS	6339
PharmaGKB	PA451223
KEGG Drug	D00421
PubChem CID	5362129
ChEBI	8774
CAS Number	87333-19-5

Drug Properties

Molecular Weight	416.23
ALogP	-2.1003
MLogP	3.22
XLogP	4.916
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	95.94
RO5 Violation	1