NPASS drugs

Drug Information

Drug ID:	NPD4282
Drug Name:
Molecular Formula:	C20H41N5O7
Canonical SMILES:	CNC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N
Standard InCHI:	"InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1"
Standard InCHIKey:	DNYGXMICFMACRA-XHEDQWPISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4282

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	96064
0.1-0.2	115174
0.2-0.3	404
0.3-0.4	40
0.4-0.5	24
0.5-0.6	5
0.6-0.7	13
0.7-0.8	9
0.8-0.85	3
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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	NPC611696
High Similarity	0.8929	NPC478575
High Similarity	0.8929	NPC603519
High Similarity	0.8644	NPC567476
Intermediate Similarity	0.8197	NPC487424
Intermediate Similarity	0.8197	NPC606748
Intermediate Similarity	0.8065	NPC530222
Intermediate Similarity	0.7812	NPC471628
Intermediate Similarity	0.7812	NPC611641
Intermediate Similarity	0.7667	NPC155631
Intermediate Similarity	0.7667	NPC56298
Intermediate Similarity	0.7667	NPC512868
Intermediate Similarity	0.7667	NPC604390
Intermediate Similarity	0.7258	NPC579461
Intermediate Similarity	0.7246	NPC599803
Intermediate Similarity	0.7188	NPC574326
Remote Similarity	0.6508	NPC560104
Remote Similarity	0.6471	NPC603234
Remote Similarity	0.6418	NPC611978
Remote Similarity	0.6406	NPC594692
Remote Similarity	0.6308	NPC38701
Remote Similarity	0.6308	NPC522166
Remote Similarity	0.6308	NPC528690
Remote Similarity	0.6308	NPC539326
Remote Similarity	0.6308	NPC603866
Remote Similarity	0.6308	NPC606016
Remote Similarity	0.6308	NPC609441
Remote Similarity	0.6269	NPC594851
Remote Similarity	0.6154	NPC605029
Remote Similarity	0.5526	NPC521321
Remote Similarity	0.5231	NPC528521
Remote Similarity	0.5231	NPC547655
Remote Similarity	0.5231	NPC572282
Remote Similarity	0.5231	NPC591512

Drug Structure

NPD4282 OpenBabel08211704332D 43 45 0 0 1 0 0 0 0 0999 V2000 1.9476 -0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 5.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 3.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9304 2.4457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2360 -0.4891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5416 -0.4891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3888 0.9783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8472 1.4674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2360 0.4891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5416 0.4891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6944 0.9783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0832 1.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6944 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7776 1.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 -0.9783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -0.9783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 4.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 1.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 1.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 2.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 0.5955 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 -4.2360 2.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 0.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 1.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 0.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6248 2.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 -0.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 -1.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -1.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -0.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 5.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 0.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 2.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 2.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 0.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 24 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 9 7 1 1 0 0 0 9 30 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 6 0 0 0 11 15 1 0 0 0 0 11 22 1 6 0 0 0 12 16 1 0 0 0 0 12 23 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 6 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 6 0 0 0 15 31 1 1 0 0 0 16 32 1 1 0 0 0 17 20 1 1 0 0 0 17 25 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 6 0 0 0 19 29 1 0 0 0 0 19 32 1 6 0 0 0 20 1 1 6 0 0 0 20 28 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001579
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	171808
ChEBI
CAS Number

Drug Properties

Molecular Weight	463.3
ALogP	-5.7586
MLogP	2.34
XLogP	-3.34
HDA	12
HBD	8
Rotatable Bonds	16
TPSA	199.73
RO5 Violation	2