NPASS drugs

Drug Information

Drug ID:	NPD2621
Drug Name:
Molecular Formula:	C17H24FN3O6
Canonical SMILES:	N=c1ccn(c(n1)O)[C@@H]1O[C@@H]([C@H]([C@@]1(C)F)OC(=O)C(C)C)OC(=O)C(C)C
Standard InCHI:	InChI=1S/C17H24FN3O6/c1-8(2)12(22)25-11-14(26-13(23)9(3)4)27-15(17(11,5)18)21-7-6-10(19)20-16(21)24/h6-9,11,14-15H,1-5H3,(H2,19,20,24)/t11-,14+,15-,17-/m1/s1
Standard InCHIKey:	DPCPUBGYDXJDBP-HVDRQEDPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2621

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	55
0.1-0.2	4252
0.2-0.3	17743
0.3-0.4	8173
0.4-0.5	606
0.5-0.6	46
0.6-0.7	14
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.701	NPC229249
Remote Similarity	0.697	NPC62927
Remote Similarity	0.697	NPC190334
Remote Similarity	0.6574	NPC328914
Remote Similarity	0.6571	NPC329384
Remote Similarity	0.6569	NPC328806
Remote Similarity	0.6542	NPC328779
Remote Similarity	0.6509	NPC6166
Remote Similarity	0.6509	NPC226769
Remote Similarity	0.6509	NPC280946
Remote Similarity	0.6449	NPC90240
Remote Similarity	0.6449	NPC120887
Remote Similarity	0.6303	NPC313813
Remote Similarity	0.6154	NPC318142
Remote Similarity	0.602	NPC469972
Remote Similarity	0.5888	NPC171116
Remote Similarity	0.5794	NPC245534
Remote Similarity	0.5769	NPC106780
Remote Similarity	0.5755	NPC89051
Remote Similarity	0.5755	NPC43246
Remote Similarity	0.5703	NPC471255
Remote Similarity	0.5625	NPC471262

Drug Structure

NPD2621 OpenBabel08211702172D 29 30 0 0 1 0 0 0 0 0999 V2000 -3.1689 4.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7512 3.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 -0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 3.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3500 2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0076 1.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 1.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 -0.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 1 0 0 0 11 25 1 0 0 0 0 12 22 2 0 0 0 0 12 25 1 0 0 0 0 13 23 2 0 0 0 0 13 26 1 0 0 0 0 14 26 1 6 0 0 0 14 27 1 0 0 0 0 15 17 1 6 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 5 1 6 0 0 0 17 18 1 0 0 0 0 19 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001229
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56843638
ChEBI
CAS Number

Drug Properties

Molecular Weight	385.16
ALogP	1.1347
MLogP	2.23
XLogP	2.814
HDA	9
HBD	2
Rotatable Bonds	14
TPSA	121.51
RO5 Violation	0