NPASS drugs

Drug Information

Drug ID:	NPD7896
Drug Name:	Dalfopristin
Molecular Formula:	C34H50N4O9S
Canonical SMILES:	CCN(CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=NC/C=C/C(=C/[C@H](CC(=O)Cc1nc(C2=O)co1)O)/C)O)CC
Standard InCHI:	InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1
Standard InCHIKey:	SUYRLXYYZQTJHF-VMBLUXKRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7896

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	170
0.1-0.2	1452
0.2-0.3	10324
0.3-0.4	15831
0.4-0.5	2737
0.5-0.6	326
0.6-0.7	43
0.7-0.8	5
0.8-0.85	0
0.85-0.9	2
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
High Similarity	0.8626	NPC314523
High Similarity	0.8626	NPC58001
Intermediate Similarity	0.7268	NPC476829
Intermediate Similarity	0.7104	NPC325683
Intermediate Similarity	0.7091	NPC477219
Intermediate Similarity	0.7059	NPC37924
Intermediate Similarity	0.7027	NPC476828
Remote Similarity	0.6978	NPC168135
Remote Similarity	0.6978	NPC322800
Remote Similarity	0.6978	NPC477218
Remote Similarity	0.6937	NPC476830
Remote Similarity	0.6933	NPC299035
Remote Similarity	0.6933	NPC177432
Remote Similarity	0.6892	NPC476827
Remote Similarity	0.6892	NPC476831
Remote Similarity	0.6892	NPC476826
Remote Similarity	0.6875	NPC476832
Remote Similarity	0.6872	NPC30527
Remote Similarity	0.6701	NPC211555
Remote Similarity	0.6649	NPC186452
Remote Similarity	0.6515	NPC12660
Remote Similarity	0.6495	NPC107458
Remote Similarity	0.6495	NPC295653
Remote Similarity	0.6482	NPC54983
Remote Similarity	0.6392	NPC50274
Remote Similarity	0.6389	NPC224395
Remote Similarity	0.6389	NPC208297
Remote Similarity	0.6364	NPC258022
Remote Similarity	0.6338	NPC103452
Remote Similarity	0.6338	NPC199461
Remote Similarity	0.6338	NPC46313
Remote Similarity	0.6313	NPC237219
Remote Similarity	0.63	NPC49195
Remote Similarity	0.6233	NPC88938
Remote Similarity	0.6233	NPC58112
Remote Similarity	0.6233	NPC306300
Remote Similarity	0.6214	NPC475455
Remote Similarity	0.621	NPC289029
Remote Similarity	0.621	NPC48323
Remote Similarity	0.6167	NPC477590
Remote Similarity	0.6167	NPC477586
Remote Similarity	0.6167	NPC477588
Remote Similarity	0.6167	NPC477585
Remote Similarity	0.6127	NPC256912
Remote Similarity	0.6118	NPC475196
Remote Similarity	0.6083	NPC477587
Remote Similarity	0.6083	NPC477589
Remote Similarity	0.6073	NPC477527
Remote Similarity	0.6049	NPC34319
Remote Similarity	0.6017	NPC309919
Remote Similarity	0.5991	NPC165538
Remote Similarity	0.5949	NPC475390
Remote Similarity	0.5947	NPC475350
Remote Similarity	0.5947	NPC14877
Remote Similarity	0.5947	NPC145178
Remote Similarity	0.5936	NPC184933
Remote Similarity	0.5936	NPC59827
Remote Similarity	0.5918	NPC315411
Remote Similarity	0.5902	NPC222391
Remote Similarity	0.59	NPC475342
Remote Similarity	0.5899	NPC329961
Remote Similarity	0.5899	NPC122427
Remote Similarity	0.5882	NPC120335
Remote Similarity	0.587	NPC251036
Remote Similarity	0.5805	NPC110129
Remote Similarity	0.5805	NPC201014
Remote Similarity	0.5784	NPC315252
Remote Similarity	0.5784	NPC309525
Remote Similarity	0.5756	NPC315061
Remote Similarity	0.575	NPC119481
Remote Similarity	0.5742	NPC97078
Remote Similarity	0.5742	NPC470146
Remote Similarity	0.5742	NPC101980
Remote Similarity	0.5721	NPC316403
Remote Similarity	0.5707	NPC190329
Remote Similarity	0.57	NPC473398
Remote Similarity	0.5678	NPC319751
Remote Similarity	0.5662	NPC329731
Remote Similarity	0.5659	NPC217981
Remote Similarity	0.5649	NPC478141
Remote Similarity	0.5614	NPC315872

Drug Structure

NPD7896 OpenBabel08211712032D 50 52 0 0 1 0 0 0 0 0999 V2000 -3.9245 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8522 -6.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6362 -4.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -5.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9134 -0.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 -2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5425 -3.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 -6.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -7.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -7.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -6.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0355 -6.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 -0.5071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5616 -7.3724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6437 -7.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6014 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -6.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -2.5389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9702 -0.6672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4504 -4.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1888 -2.3642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -6.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 0.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 -3.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -8.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 -8.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2998 -0.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -4.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 -1.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -7.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 -1.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -8.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0524 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 37 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 35 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 48 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 26 1 0 0 0 0 20 30 1 0 0 0 0 21 27 2 0 0 0 0 21 46 1 0 0 0 0 24 6 1 6 0 0 0 24 32 1 0 0 0 0 25 39 1 1 0 0 0 26 40 2 0 0 0 0 27 33 1 0 0 0 0 27 36 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 1 0 0 0 29 35 2 3 0 0 0 29 41 1 0 0 0 0 30 36 2 0 0 0 0 30 46 1 0 0 0 0 31 34 1 6 0 0 0 31 38 1 0 0 0 0 32 22 1 6 0 0 0 32 47 1 0 0 0 0 33 38 1 0 0 0 0 33 42 2 0 0 0 0 34 43 2 0 0 0 0 34 47 1 0 0 0 0 39 49 1 0 0 0 0 41 50 1 0 0 0 0 44 48 2 0 0 0 0 45 48 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001294
DrugBank	DB01764
ChEMBL	CHEMBL1200937
IUPHAR/BPS
PharmaGKB	PA164746234
KEGG Drug	D00853
PubChem CID	6323289
ChEBI
CAS Number	112362-50-2

Drug Properties

Molecular Weight	690.33
ALogP	0.3526
MLogP	3.66
XLogP	1.528
HDA	12
HBD	2
Rotatable Bonds	15
TPSA	188.29
RO5 Violation	1