NPASS drugs

Drug Information

Drug ID:	NPD2572
Drug Name:
Molecular Formula:	C17H21NO4
Canonical SMILES:	OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C
Standard InCHI:	"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1"
Standard InCHIKey:	STECJAGHUSJQJN-USLFZFAMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2572

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	63148
0.1-0.2	141533
0.2-0.3	6810
0.3-0.4	148
0.4-0.5	28
0.5-0.6	21
0.6-0.7	20
0.7-0.8	16
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	16

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	NPC245836
High Similarity	1.0	NPC234378
High Similarity	1.0	NPC200302
High Similarity	1.0	NPC267466
High Similarity	1.0	NPC233910
High Similarity	1.0	NPC33541
High Similarity	1.0	NPC116631
High Similarity	1.0	NPC190558
High Similarity	1.0	NPC248142
High Similarity	1.0	NPC172518
High Similarity	1.0	NPC97820
High Similarity	1.0	NPC39830
High Similarity	1.0	NPC117351
High Similarity	1.0	NPC602722
High Similarity	1.0	NPC611671
High Similarity	0.9773	NPC287708
Intermediate Similarity	0.75	NPC151003
Intermediate Similarity	0.75	NPC213126
Intermediate Similarity	0.75	NPC46780
Intermediate Similarity	0.75	NPC317474
Intermediate Similarity	0.75	NPC209773
Intermediate Similarity	0.75	NPC291027
Intermediate Similarity	0.75	NPC327013
Intermediate Similarity	0.75	NPC203064
Intermediate Similarity	0.75	NPC514276
Intermediate Similarity	0.75	NPC522081
Intermediate Similarity	0.75	NPC602420
Intermediate Similarity	0.75	NPC609072
Intermediate Similarity	0.75	NPC609554
Intermediate Similarity	0.75	NPC612042
Intermediate Similarity	0.7308	NPC596423
Intermediate Similarity	0.7292	NPC578255
Remote Similarity	0.6909	NPC569698
Remote Similarity	0.6792	NPC265160
Remote Similarity	0.6792	NPC211401
Remote Similarity	0.6792	NPC176599
Remote Similarity	0.6792	NPC270278
Remote Similarity	0.6792	NPC69496
Remote Similarity	0.6792	NPC161229
Remote Similarity	0.6792	NPC281061
Remote Similarity	0.6792	NPC155853
Remote Similarity	0.6792	NPC227451
Remote Similarity	0.6792	NPC132923
Remote Similarity	0.6792	NPC552314
Remote Similarity	0.6792	NPC584619
Remote Similarity	0.6792	NPC602117
Remote Similarity	0.6786	NPC549524
Remote Similarity	0.6786	NPC590196
Remote Similarity	0.6731	NPC59086
Remote Similarity	0.6731	NPC29017
Remote Similarity	0.6552	NPC526785
Remote Similarity	0.6275	NPC567759
Remote Similarity	0.5965	NPC520023
Remote Similarity	0.5849	NPC51091
Remote Similarity	0.5849	NPC5754
Remote Similarity	0.5849	NPC31563
Remote Similarity	0.5849	NPC191830
Remote Similarity	0.5849	NPC548686
Remote Similarity	0.5849	NPC580311
Remote Similarity	0.5472	NPC173810
Remote Similarity	0.5373	NPC255452
Remote Similarity	0.5357	NPC551028
Remote Similarity	0.5312	NPC535588
Remote Similarity	0.5312	NPC544441
Remote Similarity	0.5283	NPC566596
Remote Similarity	0.5273	NPC327589
Remote Similarity	0.5273	NPC84281
Remote Similarity	0.5273	NPC169485
Remote Similarity	0.5273	NPC208067
Remote Similarity	0.5273	NPC275579
Remote Similarity	0.5273	NPC506376
Remote Similarity	0.5273	NPC535803
Remote Similarity	0.5088	NPC540328

Drug Structure

NPD2572 OpenBabel08211702172D 23 26 0 0 1 0 0 0 0 0999 V2000 -3.8769 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 -0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5871 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5871 0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 0.7154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8287 -0.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2891 1.5244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2891 -0.0936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3381 1.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3381 0.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6575 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 0.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 0.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -0.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 0.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 11 21 1 0 0 0 0 12 9 1 1 0 0 0 12 17 1 0 0 0 0 13 7 1 6 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 8 1 6 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 1 0 0 0 16 22 1 1 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000152
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3000322
ChEBI
CAS Number

Drug Properties

Molecular Weight	303.15
ALogP	-1.5511
MLogP	2.78
XLogP	2.496
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	62.3
RO5 Violation	0