NPASS drugs

Drug Information

Drug ID:	NPD1750
Drug Name:
Molecular Formula:	C15H21N5O5
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1CCC[C@@H]1O
Standard InCHI:	"InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1"
Standard InCHIKey:	GYWXTRVEUURNEW-TVDBPQCTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1750

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	136608
0.1-0.2	73845
0.2-0.3	791
0.3-0.4	283
0.4-0.5	143
0.5-0.6	30
0.6-0.7	31
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7581	NPC7092
Remote Similarity	0.6957	NPC525371
Remote Similarity	0.6912	NPC552222
Remote Similarity	0.6912	NPC598126
Remote Similarity	0.6765	NPC239737
Remote Similarity	0.6765	NPC165007
Remote Similarity	0.6765	NPC145558
Remote Similarity	0.6765	NPC528862
Remote Similarity	0.6714	NPC558653
Remote Similarity	0.662	NPC195140
Remote Similarity	0.6571	NPC27600
Remote Similarity	0.6571	NPC261323
Remote Similarity	0.6571	NPC527816
Remote Similarity	0.6571	NPC578146
Remote Similarity	0.6533	NPC567958
Remote Similarity	0.6508	NPC156461
Remote Similarity	0.6508	NPC322476
Remote Similarity	0.6508	NPC107374
Remote Similarity	0.6508	NPC2499
Remote Similarity	0.6508	NPC532382
Remote Similarity	0.6508	NPC584269
Remote Similarity	0.6508	NPC600382
Remote Similarity	0.6508	NPC605359
Remote Similarity	0.6508	NPC609539
Remote Similarity	0.6508	NPC612067
Remote Similarity	0.625	NPC541250
Remote Similarity	0.625	NPC570461
Remote Similarity	0.6216	NPC250178
Remote Similarity	0.6216	NPC604295
Remote Similarity	0.6081	NPC132492
Remote Similarity	0.6081	NPC40958
Remote Similarity	0.6081	NPC329209
Remote Similarity	0.5857	NPC519006
Remote Similarity	0.5857	NPC605318
Remote Similarity	0.5854	NPC512727
Remote Similarity	0.5854	NPC517687
Remote Similarity	0.5823	NPC283520
Remote Similarity	0.5714	NPC561547
Remote Similarity	0.5696	NPC102777
Remote Similarity	0.5696	NPC584312
Remote Similarity	0.5663	NPC323622
Remote Similarity	0.5663	NPC559631
Remote Similarity	0.5595	NPC493952
Remote Similarity	0.5455	NPC317821
Remote Similarity	0.5444	NPC521885
Remote Similarity	0.5412	NPC525821
Remote Similarity	0.5366	NPC565915
Remote Similarity	0.5352	NPC136349
Remote Similarity	0.5352	NPC219313
Remote Similarity	0.5352	NPC525749
Remote Similarity	0.5349	NPC542905
Remote Similarity	0.5278	NPC514003
Remote Similarity	0.527	NPC316865
Remote Similarity	0.5217	NPC229974
Remote Similarity	0.5217	NPC292506
Remote Similarity	0.5195	NPC324135
Remote Similarity	0.5147	NPC54320
Remote Similarity	0.5147	NPC79321
Remote Similarity	0.5147	NPC546842
Remote Similarity	0.5122	NPC515470
Remote Similarity	0.5119	NPC278925
Remote Similarity	0.5068	NPC578663

Drug Structure

NPD1750 OpenBabel08211701082D 30 33 0 0 1 0 0 0 0 0999 V2000 7.0112 -2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 -2.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9285 -1.1303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8421 -0.7236 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 3.3305 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1965 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1965 -2.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -2.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 0.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -0.6303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -0.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 0.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -2.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.4487 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 5.0625 0.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 -1.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 0.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 -3.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -3.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 21 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 6 0 0 0 8 22 1 1 0 0 0 9 4 1 1 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 6 0 0 0 12 15 1 0 0 0 0 12 24 1 6 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 20 1 1 0 0 0 15 25 1 0 0 0 0 19 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007524
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9884817
ChEBI
CAS Number

Drug Properties

Molecular Weight	351.15
ALogP	-3.3747
MLogP	2.01
XLogP	-0.761
HDA	10
HBD	5
Rotatable Bonds	8
TPSA	145.78
RO5 Violation	0