NPASS drugs

Drug Information

Drug ID:	NPD2092
Drug Name:	Orilotimod Potassium
Molecular Formula:	C16H19N3O5.K
Canonical SMILES:	OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N=C(CC[C@H](C(=O)O)N)[O-].[K+]
Standard InCHI:	InChI=1S/C16H19N3O5.K/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);/q;+1/p-1/t11-,13-;/m1./s1
Standard InCHIKey:	JBUWHGCMOSDECA-LOCPCMAASA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2092

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

Show entries

Search:

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

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD2092 OpenBabel08211701392D 30 30 0 0 1 0 0 0 0 0999 V2000 6.7867 -8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -9.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 -7.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 -9.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 -3.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -4.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -6.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -8.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -7.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 -8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 -2.4021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0546 -9.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -6.7416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1765 -5.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -7.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -1.6590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -9.5186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -5.7905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 -5.2553 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5803 -2.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 -1.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -8.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -7.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 -0.7751 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 3.5877 -0.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -1.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -10.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0200 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 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 22 29 1 0 0 0 0 24 30 1 0 0 0 0 M CHG 2 20 -1 25 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	332.12
ALogP	-2.9143
MLogP	2.34
XLogP	-1.607
HDA	8
HBD	4
Rotatable Bonds	12
TPSA	151.83
RO5 Violation	0