NPASS drugs

Drug Information

Drug ID:	NPD2094
Drug Name:	Orilotimod
Molecular Formula:	C16H19N3O5
Canonical SMILES:	OC(=N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC[C@H](C(=O)O)N
Standard InCHI:	InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13-/m1/s1
Standard InCHIKey:	CATMPQFFVNKDEY-DGCLKSJQSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2094

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	231
0.1-0.2	1521
0.2-0.3	9082
0.3-0.4	14557
0.4-0.5	2317
0.5-0.6	1344
0.6-0.7	1204
0.7-0.8	515
0.8-0.85	70
0.85-0.9	35
0.9-0.95	9
0.95-1	5

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	0.963	NPC149155
High Similarity	0.963	NPC203468
High Similarity	0.963	NPC110500
High Similarity	0.9573	NPC283219
High Similarity	0.9571	NPC267885
High Similarity	0.9464	NPC235684
High Similarity	0.9455	NPC126709
High Similarity	0.9455	NPC248041
High Similarity	0.9383	NPC78020
High Similarity	0.9277	NPC145885

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Drug Structure

NPD2094 OpenBabel08211701392D 30 31 0 0 1 0 0 0 0 0999 V2000 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 6.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 5.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 7.1165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9271 4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 7.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 7.8596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 3.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 4.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 6.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 8.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 8.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 7.6517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 5.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 9.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 1.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 10 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 5 1 6 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 7 1 6 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 19 2 3 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 0 0 0 0 22 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012923
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	333.13
ALogP	-2.2365
MLogP	2.34
XLogP	-1.607
HDA	8
HBD	5
Rotatable Bonds	12
TPSA	149
RO5 Violation	0