NPASS drugs

Drug Information

Drug ID:	NPD5355
Drug Name:	Tirofiban Hydrochloride
Molecular Formula:	C22H36N2O5S.ClH
Canonical SMILES:	CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCC1CCNCC1.Cl
Standard InCHI:	InChI=1S/C22H36N2O5S.ClH/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H/t21-;/m0./s1
Standard InCHIKey:	KPKFFYOMPGOQRP-BOXHHOBZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5355

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	100
0.1-0.2	764
0.2-0.3	2768
0.3-0.4	9179
0.4-0.5	4251
0.5-0.6	11585
0.6-0.7	2174
0.7-0.8	68
0.8-0.85	1
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	0.8054	NPC470392
Intermediate Similarity	0.7818	NPC158900
Intermediate Similarity	0.7785	NPC189908
Intermediate Similarity	0.7771	NPC313375
Intermediate Similarity	0.7771	NPC314725
Intermediate Similarity	0.7643	NPC204546
Intermediate Similarity	0.7628	NPC259800
Intermediate Similarity	0.7628	NPC328137
Intermediate Similarity	0.7628	NPC318984
Intermediate Similarity	0.7628	NPC318028
Intermediate Similarity	0.7628	NPC282087
Intermediate Similarity	0.7628	NPC241086
Intermediate Similarity	0.7628	NPC317741
Intermediate Similarity	0.7561	NPC206372
Intermediate Similarity	0.7561	NPC203424
Intermediate Similarity	0.7516	NPC326860
Intermediate Similarity	0.7516	NPC197239
Intermediate Similarity	0.75	NPC307682
Intermediate Similarity	0.7469	NPC324081
Intermediate Similarity	0.7453	NPC17760
Intermediate Similarity	0.7421	NPC66518
Intermediate Similarity	0.741	NPC56635
Intermediate Similarity	0.7303	NPC320242
Intermediate Similarity	0.7303	NPC124776
Intermediate Similarity	0.7301	NPC132771
Intermediate Similarity	0.729	NPC326966
Intermediate Similarity	0.7273	NPC325651
Intermediate Similarity	0.7263	NPC299806
Intermediate Similarity	0.7262	NPC287757
Intermediate Similarity	0.7262	NPC319320
Intermediate Similarity	0.7261	NPC470441
Intermediate Similarity	0.7253	NPC477526
Intermediate Similarity	0.7244	NPC307123
Intermediate Similarity	0.7244	NPC97870
Intermediate Similarity	0.7244	NPC247018
Intermediate Similarity	0.7241	NPC26524
Intermediate Similarity	0.7211	NPC106551
Intermediate Similarity	0.7211	NPC281686
Intermediate Similarity	0.7211	NPC188867
Intermediate Similarity	0.7209	NPC473502
Intermediate Similarity	0.7208	NPC296712
Intermediate Similarity	0.7152	NPC27581
Intermediate Similarity	0.7143	NPC189724
Intermediate Similarity	0.7143	NPC83289
Intermediate Similarity	0.7143	NPC51345
Intermediate Similarity	0.7143	NPC212850
Intermediate Similarity	0.7126	NPC196091
Intermediate Similarity	0.7107	NPC196708
Intermediate Similarity	0.7101	NPC212699
Intermediate Similarity	0.7101	NPC207675
Intermediate Similarity	0.7093	NPC472923
Intermediate Similarity	0.7088	NPC4910
Intermediate Similarity	0.7088	NPC329731
Intermediate Similarity	0.7086	NPC326079
Intermediate Similarity	0.7078	NPC141739
Intermediate Similarity	0.7078	NPC136112
Intermediate Similarity	0.707	NPC45191
Intermediate Similarity	0.7067	NPC239697
Intermediate Similarity	0.7063	NPC106606
Intermediate Similarity	0.7059	NPC328267
Intermediate Similarity	0.7039	NPC142577
Intermediate Similarity	0.7037	NPC91953
Intermediate Similarity	0.7032	NPC476353
Intermediate Similarity	0.7025	NPC88667
Intermediate Similarity	0.7025	NPC244866
Intermediate Similarity	0.7021	NPC477527
Intermediate Similarity	0.702	NPC321133
Intermediate Similarity	0.7	NPC293424
Intermediate Similarity	0.7	NPC6570
Remote Similarity	0.6983	NPC475421
Remote Similarity	0.6981	NPC132308
Remote Similarity	0.6978	NPC315542
Remote Similarity	0.6975	NPC197921
Remote Similarity	0.6973	NPC248822
Remote Similarity	0.6971	NPC186617
Remote Similarity	0.697	NPC247298
Remote Similarity	0.6962	NPC257390
Remote Similarity	0.6954	NPC319950
Remote Similarity	0.6954	NPC254700
Remote Similarity	0.6943	NPC283079
Remote Similarity	0.6933	NPC469360
Remote Similarity	0.6932	NPC473693
Remote Similarity	0.6932	NPC46009
Remote Similarity	0.6932	NPC471568
Remote Similarity	0.6928	NPC9373
Remote Similarity	0.6928	NPC474862
Remote Similarity	0.6923	NPC474476
Remote Similarity	0.6919	NPC469243
Remote Similarity	0.6919	NPC475544
Remote Similarity	0.6918	NPC274732
Remote Similarity	0.6914	NPC318591
Remote Similarity	0.6914	NPC231163
Remote Similarity	0.691	NPC164608
Remote Similarity	0.6909	NPC81026
Remote Similarity	0.6901	NPC233926
Remote Similarity	0.6897	NPC97811
Remote Similarity	0.6892	NPC109241
Remote Similarity	0.6887	NPC317784
Remote Similarity	0.6887	NPC142638
Remote Similarity	0.6886	NPC245974
Remote Similarity	0.6885	NPC235194
Remote Similarity	0.6882	NPC473407
Remote Similarity	0.6882	NPC473378
Remote Similarity	0.6882	NPC473580
Remote Similarity	0.6879	NPC16031
Remote Similarity	0.6879	NPC161593
Remote Similarity	0.6879	NPC145888
Remote Similarity	0.6875	NPC35345
Remote Similarity	0.6875	NPC469505
Remote Similarity	0.6875	NPC169766
Remote Similarity	0.6868	NPC470903
Remote Similarity	0.6868	NPC470112
Remote Similarity	0.6868	NPC167763
Remote Similarity	0.6862	NPC59827
Remote Similarity	0.6862	NPC184933
Remote Similarity	0.6857	NPC304074
Remote Similarity	0.6857	NPC469479
Remote Similarity	0.6857	NPC471771
Remote Similarity	0.6857	NPC290755
Remote Similarity	0.6854	NPC306804
Remote Similarity	0.6849	NPC234639
Remote Similarity	0.6848	NPC266741
Remote Similarity	0.6842	NPC264976
Remote Similarity	0.6839	NPC217277
Remote Similarity	0.6836	NPC474858
Remote Similarity	0.6835	NPC478147
Remote Similarity	0.6829	NPC470709
Remote Similarity	0.6828	NPC283207
Remote Similarity	0.6826	NPC313414
Remote Similarity	0.6824	NPC47672
Remote Similarity	0.6813	NPC471953
Remote Similarity	0.6813	NPC329816
Remote Similarity	0.681	NPC48202
Remote Similarity	0.6805	NPC214239
Remote Similarity	0.68	NPC223207
Remote Similarity	0.68	NPC63931
Remote Similarity	0.6797	NPC263835
Remote Similarity	0.6793	NPC138083
Remote Similarity	0.6792	NPC241354
Remote Similarity	0.6788	NPC323204
Remote Similarity	0.6774	NPC298486
Remote Similarity	0.6771	NPC473450
Remote Similarity	0.6768	NPC40321
Remote Similarity	0.6766	NPC97004
Remote Similarity	0.6766	NPC161155
Remote Similarity	0.6766	NPC136951
Remote Similarity	0.6765	NPC207824
Remote Similarity	0.6765	NPC60538
Remote Similarity	0.6758	NPC153554
Remote Similarity	0.6758	NPC32064
Remote Similarity	0.6753	NPC56634
Remote Similarity	0.6752	NPC280767
Remote Similarity	0.6742	NPC475123
Remote Similarity	0.6742	NPC475204
Remote Similarity	0.6738	NPC174122
Remote Similarity	0.6738	NPC64140
Remote Similarity	0.6735	NPC259554
Remote Similarity	0.6732	NPC283760
Remote Similarity	0.6726	NPC97282
Remote Similarity	0.6725	NPC39431
Remote Similarity	0.6723	NPC209463
Remote Similarity	0.6721	NPC473404
Remote Similarity	0.6721	NPC309692
Remote Similarity	0.672	NPC302715
Remote Similarity	0.672	NPC328763
Remote Similarity	0.6709	NPC218323
Remote Similarity	0.6707	NPC225745
Remote Similarity	0.6707	NPC253429
Remote Similarity	0.6705	NPC156311
Remote Similarity	0.6704	NPC89831
Remote Similarity	0.6703	NPC269750
Remote Similarity	0.6703	NPC194671
Remote Similarity	0.6702	NPC163867
Remote Similarity	0.669	NPC42383
Remote Similarity	0.669	NPC473855
Remote Similarity	0.6688	NPC474874
Remote Similarity	0.6688	NPC89630
Remote Similarity	0.6688	NPC221798
Remote Similarity	0.6688	NPC31314
Remote Similarity	0.6686	NPC76213
Remote Similarity	0.6686	NPC277669
Remote Similarity	0.6685	NPC108434
Remote Similarity	0.6685	NPC475215
Remote Similarity	0.6684	NPC234069
Remote Similarity	0.6684	NPC102959
Remote Similarity	0.6683	NPC326333
Remote Similarity	0.6667	NPC273755
Remote Similarity	0.6667	NPC137627
Remote Similarity	0.6667	NPC294249
Remote Similarity	0.6667	NPC266425
Remote Similarity	0.6667	NPC205502
Remote Similarity	0.6667	NPC477550
Remote Similarity	0.6667	NPC276120
Remote Similarity	0.6667	NPC477552
Remote Similarity	0.6667	NPC31274
Remote Similarity	0.6649	NPC60516
Remote Similarity	0.6649	NPC473562
Remote Similarity	0.6649	NPC61332
Remote Similarity	0.6649	NPC240130
Remote Similarity	0.6648	NPC151030

Drug Structure

NPD5355 OpenBabel08211706322D 34 34 0 0 1 0 0 0 0 0999 V2000 4.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -0.3603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 2 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 20 29 1 0 0 0 0 21 17 1 6 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 32 1 0 0 0 0 24 30 1 0 0 0 0 24 33 1 0 0 0 0 26 34 1 0 0 0 0 27 30 2 0 0 0 0 28 30 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	440.23
ALogP	-3.5263
MLogP	3
XLogP	4.014
HDA	6
HBD	3
Rotatable Bonds	16
TPSA	113.11
RO5 Violation	1