NPASS drugs

Drug Information

Drug ID:	NPD2091
Drug Name:	Oglufanide Disodium
Molecular Formula:	C16H19N3O5.2Na
Canonical SMILES:	[O-]C(=O)CC[C@@H](C(=N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[O-])N.[Na+].[Na+]
Standard InCHI:	"InChI=1S/C16H19N3O5.2Na/c17-11(5-6-14(20)21)15(22)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,19,22)(H,20,21)(H,23,24);;/q;2*+1/p-2/t11-,13-;;/m0../s1"
Standard InCHIKey:	GDLPAGOVHZLZEK-JBUFHSOLSA-L
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2091

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	162021
0.1-0.2	45182
0.2-0.3	3678
0.3-0.4	743
0.4-0.5	101
0.5-0.6	10
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6154	NPC267885
Remote Similarity	0.6143	NPC321708
Remote Similarity	0.5606	NPC504295
Remote Similarity	0.5294	NPC480316
Remote Similarity	0.5077	NPC316514
Remote Similarity	0.5075	NPC149155
Remote Similarity	0.5075	NPC203468
Remote Similarity	0.5075	NPC110500
Remote Similarity	0.5075	NPC580966
Remote Similarity	0.5075	NPC605329
Remote Similarity	0.5075	NPC605775
Remote Similarity	0.5075	NPC611955

Drug Structure

NPD2091 OpenBabel08211701392D 30 29 0 0 1 0 0 0 0 0999 V2000 8.4340 -3.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4340 -2.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5679 -4.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5679 -2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 -4.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -3.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -4.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7019 -3.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -3.8884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7019 -2.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 -5.1668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0962 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -4.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 -6.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -4.0963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -2.3898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -4.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5074 -5.5826 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1765 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -6.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -1.0629 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 9.4340 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -5.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 -1.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 -7.8120 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 1 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 1 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 19 2 3 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 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 24 30 1 0 0 0 0 M CHG 4 21 -1 22 -1 25 1 26 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	331.12
ALogP	-3.5921
MLogP	2.34
XLogP	-2.088
HDA	8
HBD	3
Rotatable Bonds	12
TPSA	154.66
RO5 Violation	0