NPASS drugs

Drug Information

Drug ID:	NPD7199
Drug Name:	Enrasentan
Molecular Formula:	C29H30O8
Canonical SMILES:	CCCOc1ccc2c(c1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1OCCO)OC
Standard InCHI:	InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
Standard InCHIKey:	GLCKXJLCYIJMRB-UPRLRBBYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7199

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	273
0.1-0.2	1108
0.2-0.3	2180
0.3-0.4	4455
0.4-0.5	7467
0.5-0.6	4159
0.6-0.7	4191
0.7-0.8	6356
0.8-0.85	602
0.85-0.9	97
0.9-0.95	2
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
High Similarity	0.9146	NPC107739
High Similarity	0.9091	NPC23593
High Similarity	0.8982	NPC236089
High Similarity	0.8976	NPC263955
High Similarity	0.8951	NPC222531
High Similarity	0.8938	NPC119910
High Similarity	0.8938	NPC96593
High Similarity	0.8931	NPC163527
High Similarity	0.8931	NPC19947
High Similarity	0.8931	NPC181168

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Drug Structure

NPD7199 OpenBabel08211711362D 39 43 0 0 1 0 0 0 0 0999 V2000 1.8894 6.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 4.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 3.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 0.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 4.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 -2.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 33 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 35 1 0 0 0 0 25 37 1 0 0 0 0 26 17 1 1 0 0 0 26 28 1 0 0 0 0 27 21 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003767
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	506.19
ALogP	-1.7124
MLogP	3.77
XLogP	4.378
HDA	3
HBD	2
Rotatable Bonds	14
TPSA	103.68
RO5 Violation	0