NPASS drugs

Drug Information

Drug ID:	NPD7342
Drug Name:	droxinavir hydrochloride
Molecular Formula:	C29H51N5O4
Canonical SMILES:	CNCC(=N[C@@H](C(C)(C)C)C(=N[C@H]([C@@H](CN(C(=NC(C)(C)C)O)CCC(C)C)O)Cc1ccccc1)O)O
Standard InCHI:	InChI=1S/C29H51N5O4/c1-20(2)15-16-34(27(38)33-29(6,7)8)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(28(3,4)5)32-24(36)18-30-9/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38)/t22-,23+,25+/m0/s1
Standard InCHIKey:	ICOKEKQSBZSLIB-JBRSBNLGSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7342

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	83
0.1-0.2	545
0.2-0.3	2564
0.3-0.4	15340
0.4-0.5	10091
0.5-0.6	1760
0.6-0.7	428
0.7-0.8	75
0.8-0.85	4
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	0.8246	NPC224610
Intermediate Similarity	0.8246	NPC113326
Intermediate Similarity	0.8246	NPC88267
Intermediate Similarity	0.8246	NPC194390
Intermediate Similarity	0.7946	NPC25565
Intermediate Similarity	0.7876	NPC475439
Intermediate Similarity	0.7876	NPC473501
Intermediate Similarity	0.7829	NPC477937
Intermediate Similarity	0.7795	NPC252878
Intermediate Similarity	0.7734	NPC46427
Intermediate Similarity	0.7638	NPC476990
Intermediate Similarity	0.763	NPC314835
Intermediate Similarity	0.7578	NPC202521
Intermediate Similarity	0.7544	NPC58674
Intermediate Similarity	0.7518	NPC132636
Intermediate Similarity	0.75	NPC319766
Intermediate Similarity	0.7482	NPC168861
Intermediate Similarity	0.748	NPC314992
Intermediate Similarity	0.7462	NPC6975
Intermediate Similarity	0.746	NPC470544
Intermediate Similarity	0.746	NPC2265
Intermediate Similarity	0.7442	NPC71684
Intermediate Similarity	0.7419	NPC474584
Intermediate Similarity	0.7402	NPC470545
Intermediate Similarity	0.7391	NPC161972
Intermediate Similarity	0.7391	NPC303045
Intermediate Similarity	0.7344	NPC470546
Intermediate Similarity	0.7333	NPC226778
Intermediate Similarity	0.7333	NPC147000
Intermediate Similarity	0.7333	NPC150254
Intermediate Similarity	0.7333	NPC304761
Intermediate Similarity	0.7324	NPC314114
Intermediate Similarity	0.7299	NPC141050
Intermediate Similarity	0.7266	NPC169328
Intermediate Similarity	0.7231	NPC478016
Intermediate Similarity	0.7231	NPC45777
Intermediate Similarity	0.7231	NPC477061
Intermediate Similarity	0.7231	NPC478014
Intermediate Similarity	0.7231	NPC478015
Intermediate Similarity	0.7227	NPC214200
Intermediate Similarity	0.7227	NPC228400
Intermediate Similarity	0.7226	NPC287401
Intermediate Similarity	0.7222	NPC35850
Intermediate Similarity	0.7222	NPC276949
Intermediate Similarity	0.7218	NPC101719
Intermediate Similarity	0.7214	NPC214988
Intermediate Similarity	0.7214	NPC476259
Intermediate Similarity	0.7213	NPC327481
Intermediate Similarity	0.7209	NPC310467
Intermediate Similarity	0.7209	NPC237420
Intermediate Similarity	0.7197	NPC35996
Intermediate Similarity	0.7179	NPC471319
Intermediate Similarity	0.7179	NPC471320
Intermediate Similarity	0.7167	NPC327226
Intermediate Similarity	0.7165	NPC33742
Intermediate Similarity	0.7154	NPC283760
Intermediate Similarity	0.7153	NPC325479
Intermediate Similarity	0.7143	NPC22746
Intermediate Similarity	0.7143	NPC222466
Intermediate Similarity	0.7133	NPC62104
Intermediate Similarity	0.7133	NPC315266
Intermediate Similarity	0.7133	NPC1390
Intermediate Similarity	0.713	NPC226438
Intermediate Similarity	0.7119	NPC311242
Intermediate Similarity	0.7109	NPC101139
Intermediate Similarity	0.708	NPC130309
Intermediate Similarity	0.7075	NPC300443
Intermediate Similarity	0.7059	NPC40488
Intermediate Similarity	0.705	NPC267237
Intermediate Similarity	0.7043	NPC159178
Intermediate Similarity	0.7043	NPC74936
Intermediate Similarity	0.7043	NPC141139
Intermediate Similarity	0.7043	NPC121872
Intermediate Similarity	0.7043	NPC209764
Intermediate Similarity	0.7043	NPC471307
Intermediate Similarity	0.7043	NPC78041
Intermediate Similarity	0.7042	NPC168113
Intermediate Similarity	0.7039	NPC73655
Intermediate Similarity	0.7029	NPC246079
Remote Similarity	0.6993	NPC197682
Remote Similarity	0.6993	NPC161069
Remote Similarity	0.6993	NPC176226
Remote Similarity	0.6977	NPC317254
Remote Similarity	0.6972	NPC163392
Remote Similarity	0.6972	NPC239762
Remote Similarity	0.697	NPC200964
Remote Similarity	0.6963	NPC47667
Remote Similarity	0.6957	NPC470877
Remote Similarity	0.695	NPC68865
Remote Similarity	0.695	NPC471265
Remote Similarity	0.695	NPC471264
Remote Similarity	0.6948	NPC210377
Remote Similarity	0.6948	NPC5719
Remote Similarity	0.6948	NPC217804
Remote Similarity	0.6948	NPC22883
Remote Similarity	0.6934	NPC111428
Remote Similarity	0.6929	NPC248283
Remote Similarity	0.6923	NPC239357
Remote Similarity	0.6917	NPC226096
Remote Similarity	0.6917	NPC164514
Remote Similarity	0.6917	NPC290515
Remote Similarity	0.6917	NPC303611
Remote Similarity	0.6917	NPC108606
Remote Similarity	0.6908	NPC24617
Remote Similarity	0.6897	NPC5620
Remote Similarity	0.6892	NPC7817
Remote Similarity	0.6892	NPC475168
Remote Similarity	0.6875	NPC273814
Remote Similarity	0.687	NPC254088
Remote Similarity	0.6864	NPC471309
Remote Similarity	0.6863	NPC114806
Remote Similarity	0.6859	NPC63040
Remote Similarity	0.6855	NPC211551
Remote Similarity	0.685	NPC319579
Remote Similarity	0.6846	NPC197470
Remote Similarity	0.6842	NPC190663
Remote Similarity	0.6842	NPC326232
Remote Similarity	0.6838	NPC474479
Remote Similarity	0.6838	NPC245259
Remote Similarity	0.6831	NPC127741
Remote Similarity	0.6829	NPC164859
Remote Similarity	0.6828	NPC476978
Remote Similarity	0.6828	NPC52748
Remote Similarity	0.6824	NPC2501
Remote Similarity	0.6822	NPC1986
Remote Similarity	0.6822	NPC474544
Remote Similarity	0.6821	NPC473580
Remote Similarity	0.6815	NPC472415
Remote Similarity	0.6812	NPC473322
Remote Similarity	0.6812	NPC469666
Remote Similarity	0.6806	NPC469426
Remote Similarity	0.6806	NPC469427
Remote Similarity	0.6806	NPC269398
Remote Similarity	0.6806	NPC263493
Remote Similarity	0.6803	NPC311658
Remote Similarity	0.6803	NPC138775
Remote Similarity	0.68	NPC473341
Remote Similarity	0.6797	NPC329011
Remote Similarity	0.6795	NPC15068
Remote Similarity	0.6791	NPC273830
Remote Similarity	0.6783	NPC471638
Remote Similarity	0.6772	NPC292758
Remote Similarity	0.6772	NPC65855
Remote Similarity	0.6763	NPC300315
Remote Similarity	0.6759	NPC77905
Remote Similarity	0.6759	NPC139326
Remote Similarity	0.6755	NPC470902
Remote Similarity	0.6753	NPC469243
Remote Similarity	0.6752	NPC316108
Remote Similarity	0.6752	NPC172128
Remote Similarity	0.6741	NPC160493
Remote Similarity	0.6736	NPC307357
Remote Similarity	0.6736	NPC46098
Remote Similarity	0.6736	NPC268841
Remote Similarity	0.6732	NPC324850
Remote Similarity	0.6723	NPC7067
Remote Similarity	0.672	NPC67043
Remote Similarity	0.6718	NPC188010
Remote Similarity	0.6715	NPC472414
Remote Similarity	0.6714	NPC255447
Remote Similarity	0.6713	NPC478140
Remote Similarity	0.6711	NPC129666
Remote Similarity	0.6709	NPC280022
Remote Similarity	0.6694	NPC471317
Remote Similarity	0.6691	NPC175726
Remote Similarity	0.6691	NPC328683
Remote Similarity	0.6691	NPC283130
Remote Similarity	0.6691	NPC474082
Remote Similarity	0.669	NPC132847
Remote Similarity	0.6689	NPC122590
Remote Similarity	0.6688	NPC469898
Remote Similarity	0.6667	NPC108339
Remote Similarity	0.6667	NPC209509
Remote Similarity	0.6667	NPC469457
Remote Similarity	0.6667	NPC98424
Remote Similarity	0.6667	NPC215351
Remote Similarity	0.6667	NPC476133
Remote Similarity	0.6667	NPC178662
Remote Similarity	0.6667	NPC20142
Remote Similarity	0.6667	NPC470884
Remote Similarity	0.6667	NPC92784
Remote Similarity	0.6645	NPC475544
Remote Similarity	0.6644	NPC471820
Remote Similarity	0.6644	NPC83289
Remote Similarity	0.6644	NPC212850
Remote Similarity	0.6644	NPC189724
Remote Similarity	0.6644	NPC471821
Remote Similarity	0.6641	NPC24777
Remote Similarity	0.6624	NPC223207
Remote Similarity	0.6622	NPC472103
Remote Similarity	0.6621	NPC48202
Remote Similarity	0.6599	NPC326241
Remote Similarity	0.6597	NPC64205
Remote Similarity	0.6593	NPC80150
Remote Similarity	0.6591	NPC213
Remote Similarity	0.6591	NPC10286
Remote Similarity	0.6585	NPC12730
Remote Similarity	0.6585	NPC472999
Remote Similarity	0.6582	NPC471771
Remote Similarity	0.6582	NPC290755

Drug Structure

NPD7342 OpenBabel08211711362D 43 43 0 0 1 0 0 0 0 0999 V2000 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 18 30 1 0 0 0 0 19 34 1 0 0 0 0 22 17 1 1 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 19 1 6 0 0 0 23 35 1 0 0 0 0 24 32 2 3 0 0 0 24 36 1 0 0 0 0 25 26 1 1 0 0 0 25 28 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 3 0 0 0 26 37 1 0 0 0 0 27 33 2 3 0 0 0 27 34 1 0 0 0 0 27 38 1 0 0 0 0 29 33 1 0 0 0 0 30 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006733
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	533.39
ALogP	1.3724
MLogP	3.66
XLogP	6.761
HDA	9
HBD	5
Rotatable Bonds	29
TPSA	133.27
RO5 Violation	2