NPASS drugs

Drug Information

Drug ID:	NPD5772
Drug Name:	Eliglustat Tartrate
Molecular Formula:	C23H36N2O4.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.CCCCCCCC(=N[C@@H]([C@@H](c1ccc2c(c1)OCCO2)O)CN1CCCC1)O
Standard InCHI:	InChI=1S/C23H36N2O4.C4H6O6/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20;5-1(3(7)8)2(6)4(9)10/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t19-,23-;/m1./s1
Standard InCHIKey:	VNGQLUTVKDPUJS-AQHBPOCSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5772

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	156
0.1-0.2	929
0.2-0.3	3046
0.3-0.4	9259
0.4-0.5	3675
0.5-0.6	8382
0.6-0.7	4545
0.7-0.8	883
0.8-0.85	15
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	0.8442	NPC277857
Intermediate Similarity	0.8442	NPC115144
Intermediate Similarity	0.821	NPC4304
Intermediate Similarity	0.8182	NPC252960
Intermediate Similarity	0.8153	NPC471032
Intermediate Similarity	0.8153	NPC470935
Intermediate Similarity	0.811	NPC218614
Intermediate Similarity	0.8092	NPC204848
Intermediate Similarity	0.8092	NPC41473
Intermediate Similarity	0.8092	NPC160607

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Drug Structure

NPD5772 OpenBabel08211708292D 45 46 0 0 1 0 0 0 0 0999 V2000 5.6962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 -2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.5000 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 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 19 17 1 6 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 3 0 0 0 22 26 1 0 0 0 0 23 27 1 1 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 37 44 1 0 0 0 0 39 45 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	404.27
ALogP	-2.9217
MLogP	3.33
XLogP	4.193
HDA	4
HBD	2
Rotatable Bonds	14
TPSA	74.52
RO5 Violation	1