NPASS drugs

Drug Information

Drug ID:	NPD7048
Drug Name:	Nalfurafine
Molecular Formula:	C28H32N2O5
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
Standard InCHI:	"InChI=1S/C28H32N2O5/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/b7-4+/t20-,22-,26+,27+,28-/m1/s1"
Standard InCHIKey:	XGZZHZMWIXFATA-UEZBDDGYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7048

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	59302
0.1-0.2	148704
0.2-0.3	3703
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	0.5978	NPC611959
Remote Similarity	0.5158	NPC254045
Remote Similarity	0.5158	NPC201055
Remote Similarity	0.5158	NPC265000
Remote Similarity	0.5158	NPC64576
Remote Similarity	0.5158	NPC151470
Remote Similarity	0.5158	NPC603205
Remote Similarity	0.5158	NPC603486
Remote Similarity	0.5158	NPC611632

Drug Structure

NPD7048 OpenBabel08211711362D 37 43 0 0 1 0 0 0 0 0999 V2000 0.4496 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 2.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 2.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 0.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3322 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 -1.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 0.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1150 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8994 -2.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -1.3490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7788 -0.4497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0001 -2.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 1.3490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8939 -0.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -3.4768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 0.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 -1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 -0.2264 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 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001291; DNC013951
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918287
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.23
ALogP	-1.5184
MLogP	3.77
XLogP	1.139
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	82.47
RO5 Violation	0