NPASS drugs

Drug Information

Drug ID:	NPD7047
Drug Name:	Nalfurafine Hydrochloride
Molecular Formula:	C28H32N2O5.ClH
Canonical SMILES:	CN([C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O)C(=O)/C=C/c1ccoc1.Cl
Standard InCHI:	"InChI=1S/C28H32N2O5.ClH/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17;/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3;1H/b7-4+;/t20-,22-,26+,27+,28-;/m1./s1"
Standard InCHIKey:	DJSFYNINGIMKAG-FQJQBBMWSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7047

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	59752
0.1-0.2	148462
0.2-0.3	3495
0.3-0.4	18
0.4-0.5	4
0.5-0.6	9
0.6-0.7	0
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	0.5914	NPC611959
Remote Similarity	0.5104	NPC254045
Remote Similarity	0.5104	NPC201055
Remote Similarity	0.5104	NPC265000
Remote Similarity	0.5104	NPC64576
Remote Similarity	0.5104	NPC151470
Remote Similarity	0.5104	NPC603205
Remote Similarity	0.5104	NPC603486
Remote Similarity	0.5104	NPC611632

Drug Structure

NPD7047 OpenBabel08211711362D 38 43 0 0 1 0 0 0 0 0999 V2000 4.6745 -0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3341 -6.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7189 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 -2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -5.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -4.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 -2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7166 -2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -3.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 -4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -5.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9035 -3.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -5.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8023 -5.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8222 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -4.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -2.1419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0091 -3.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -4.8399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0235 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -3.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -3.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 -2.5916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3453 -3.4909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1241 -3.9406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1242 -1.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -5.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -3.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 -0.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -4.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1247 -4.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 -2.9152 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -3.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 -3.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 30 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 19 24 2 0 0 0 0 20 26 1 0 0 0 0 20 29 1 6 0 0 0 21 25 2 0 0 0 0 21 31 1 0 0 0 0 22 28 1 6 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 23 32 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 35 1 0 0 0 0 26 27 1 1 0 0 0 26 35 1 0 0 0 0 27 28 1 1 0 0 0 28 33 1 6 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	476.23
ALogP	-1.679
MLogP	3.77
XLogP	2.169
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	86.38
RO5 Violation	0