NPASS drugs

Drug Information

Drug ID:	NPD5762
Drug Name:	Treprostinil Diolamine
Molecular Formula:	C23H34O5.C4H11NO2
Canonical SMILES:	CCCCC[C@@H](CC[C@H]1[C@H](O)C[C@H]2[C@@H]1Cc1cccc(c1C2)OCC(=O)O)O.OCCNCCO
Standard InCHI:	InChI=1S/C23H34O5.C4H11NO2/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;6-3-1-5-2-4-7/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);5-7H,1-4H2/t16-,17-,18+,19-,21+;/m0./s1
Standard InCHIKey:	RHWRWEUCEXUUAV-ZSESPEEFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5762

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	206
0.1-0.2	931
0.2-0.3	1941
0.3-0.4	3756
0.4-0.5	8252
0.5-0.6	4626
0.6-0.7	8580
0.7-0.8	2589
0.8-0.85	9
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	0.8435	NPC95990
Intermediate Similarity	0.8158	NPC469699
Intermediate Similarity	0.8153	NPC327694
Intermediate Similarity	0.8143	NPC249425
Intermediate Similarity	0.8101	NPC318472
Intermediate Similarity	0.8058	NPC469386
Intermediate Similarity	0.8027	NPC131971
Intermediate Similarity	0.8014	NPC11089
Intermediate Similarity	0.8	NPC20360
Intermediate Similarity	0.7987	NPC163898

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Drug Structure

NPD5762 OpenBabel08211708292D 41 42 0 0 1 0 0 0 0 0999 V2000 0.5000 -5.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -4.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -5.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7840 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9180 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -6.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7840 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -4.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -4.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7840 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0520 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7727 -5.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3689 -3.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3199 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0520 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9180 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 -6.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5161 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9180 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -10.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -10.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -10.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -7.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 -3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3821 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 16 12 1 6 0 0 0 16 19 1 0 0 0 0 17 7 1 1 0 0 0 17 24 1 0 0 0 0 18 10 1 1 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 11 1 6 0 0 0 20 22 1 0 0 0 0 21 25 1 6 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 27 38 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	390.24
ALogP	-2.7705
MLogP	3.44
XLogP	4.744
HDA	4
HBD	3
Rotatable Bonds	14
TPSA	86.99
RO5 Violation	0