NPASS drugs

Drug Information

Drug ID:	NPD5796
Drug Name:
Molecular Formula:	C23H45N5O14
Canonical SMILES:	OC[C@H]1OC([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H](C1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N
Standard InCHI:	"InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18?,19-,20-,21-,22-,23?/m1/s1"
Standard InCHIKey:	UOZODPSAJZTQNH-QGSSWKKLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5796

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	125870
0.1-0.2	81900
0.2-0.3	3855
0.3-0.4	62
0.4-0.5	25
0.5-0.6	2
0.6-0.7	7
0.7-0.8	8
0.8-0.85	2
0.85-0.9	2
0.9-0.95	3
0.95-1	4

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
High Similarity	1.0	NPC611441
High Similarity	1.0	NPC568142
High Similarity	1.0	NPC573759
High Similarity	1.0	NPC592740
High Similarity	0.9273	NPC611963
High Similarity	0.9273	NPC564340
High Similarity	0.9273	NPC581720
High Similarity	0.8909	NPC506976
High Similarity	0.8909	NPC563546
Intermediate Similarity	0.8413	NPC542895
Intermediate Similarity	0.8413	NPC559965
Intermediate Similarity	0.7586	NPC611914
Intermediate Similarity	0.7586	NPC589299
Intermediate Similarity	0.7581	NPC506484
Intermediate Similarity	0.7581	NPC513869
Intermediate Similarity	0.7581	NPC551092
Intermediate Similarity	0.7581	NPC575207
Intermediate Similarity	0.7377	NPC523807
Intermediate Similarity	0.7069	NPC606532
Remote Similarity	0.6935	NPC497825
Remote Similarity	0.6935	NPC519469
Remote Similarity	0.6935	NPC539880
Remote Similarity	0.6935	NPC544422
Remote Similarity	0.6935	NPC557727
Remote Similarity	0.6522	NPC527051
Remote Similarity	0.6438	NPC602333
Remote Similarity	0.5538	NPC548723
Remote Similarity	0.5538	NPC579324

Drug Structure

NPD5796 OpenBabel08211708292D 60 63 0 0 1 0 0 0 0 0999 V2000 5.1617 1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 2.3691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1617 0.8926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1034 1.8927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7518 -1.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6587 0.7315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9462 3.4855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4568 -2.0606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4568 1.8769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5038 2.7920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7518 -2.0606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9252 3.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6043 -2.5527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7964 1.3794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3092 0.4004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1665 1.5840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4568 0.8926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5459 2.5862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4568 -1.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8993 0.4004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6610 1.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 3.3535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 0.4004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 4.2818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -2.5527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -1.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -0.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 2.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 2.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -2.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 4.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -3.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 2.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 1.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -0.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -0.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 2.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 -0.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 2.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 0.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 3.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 3.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 4.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 5.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 -2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -3.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 3.3535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 3.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -3.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 5.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -4.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 24 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 6 0 0 0 6 18 1 0 0 0 0 6 26 1 6 0 0 0 7 2 1 1 0 0 0 7 13 1 0 0 0 0 7 37 1 0 0 0 0 8 3 1 1 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 4 1 6 0 0 0 9 19 1 0 0 0 0 9 39 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 1 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 28 1 6 0 0 0 12 20 1 0 0 0 0 12 31 1 1 0 0 0 13 15 1 0 0 0 0 13 32 1 1 0 0 0 14 16 1 0 0 0 0 14 33 1 6 0 0 0 15 34 1 6 0 0 0 16 35 1 1 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 1 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 1 0 0 0 20 42 1 6 0 0 0 21 37 1 0 0 0 0 21 41 1 1 0 0 0 22 38 1 0 0 0 0 22 40 1 6 0 0 0 23 39 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007686
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56842139
ChEBI
CAS Number

Drug Properties

Molecular Weight	615.3
ALogP	-9.0195
MLogP	1.9
XLogP	-6.847
HDA	19
HBD	13
Rotatable Bonds	22
TPSA	347.32
RO5 Violation	2