NPASS drugs

Drug Information

Drug ID:	NPD612
Drug Name:	idrapril
Molecular Formula:	C11H18N2O5
Canonical SMILES:	ON=C(CN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C)O
Standard InCHI:	InChI=1S/C11H18N2O5/c1-13(6-9(14)12-18)10(15)7-4-2-3-5-8(7)11(16)17/h7-8,18H,2-6H2,1H3,(H,12,14)(H,16,17)/t7-,8+/m1/s1
Standard InCHIKey:	QKIVRALZQSUWHH-SFYZADRCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD612

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	53
0.1-0.2	1604
0.2-0.3	16192
0.3-0.4	10231
0.4-0.5	2538
0.5-0.6	254
0.6-0.7	18
0.7-0.8	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6795	NPC105297
Remote Similarity	0.6625	NPC128559
Remote Similarity	0.6585	NPC306696
Remote Similarity	0.6374	NPC84128
Remote Similarity	0.6374	NPC53858
Remote Similarity	0.625	NPC322966
Remote Similarity	0.625	NPC302188
Remote Similarity	0.6237	NPC124359
Remote Similarity	0.6237	NPC472351
Remote Similarity	0.6122	NPC47230
Remote Similarity	0.6122	NPC17143
Remote Similarity	0.6087	NPC23984
Remote Similarity	0.6023	NPC256312
Remote Similarity	0.6023	NPC161774
Remote Similarity	0.6023	NPC266888
Remote Similarity	0.6023	NPC209156
Remote Similarity	0.6019	NPC220234
Remote Similarity	0.6	NPC250953
Remote Similarity	0.598	NPC47076
Remote Similarity	0.598	NPC134504
Remote Similarity	0.5979	NPC168017
Remote Similarity	0.5952	NPC470108
Remote Similarity	0.5934	NPC316242
Remote Similarity	0.5913	NPC477237
Remote Similarity	0.5882	NPC470109
Remote Similarity	0.5875	NPC319279
Remote Similarity	0.587	NPC312315
Remote Similarity	0.587	NPC315131
Remote Similarity	0.587	NPC473984
Remote Similarity	0.587	NPC478017
Remote Similarity	0.587	NPC315535
Remote Similarity	0.5859	NPC178632
Remote Similarity	0.5824	NPC59867
Remote Similarity	0.5814	NPC470110
Remote Similarity	0.5812	NPC477238
Remote Similarity	0.5802	NPC292299
Remote Similarity	0.5802	NPC34838
Remote Similarity	0.58	NPC476019
Remote Similarity	0.5795	NPC196007
Remote Similarity	0.5795	NPC214532
Remote Similarity	0.5795	NPC76297
Remote Similarity	0.5789	NPC235078
Remote Similarity	0.5778	NPC327272
Remote Similarity	0.5769	NPC72722
Remote Similarity	0.5761	NPC473741
Remote Similarity	0.5761	NPC477145
Remote Similarity	0.5743	NPC315237
Remote Similarity	0.5732	NPC263207
Remote Similarity	0.5714	NPC57420
Remote Similarity	0.5701	NPC124554
Remote Similarity	0.5701	NPC5864
Remote Similarity	0.5701	NPC301148
Remote Similarity	0.5647	NPC262615
Remote Similarity	0.56	NPC203170

Drug Structure

NPD612 OpenBabel08201723202D 21 21 0 0 1 0 0 0 0 0999 V2000 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -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 -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 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 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 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 1 0 0 0 8 11 1 1 0 0 0 9 12 2 3 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007449
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	258.12
ALogP	-1.5262
MLogP	1.9
XLogP	0.231
HDA	5
HBD	3
Rotatable Bonds	9
TPSA	110.43
RO5 Violation	0