NPASS drugs

Drug Information

Drug ID:	NPD7738
Drug Name:	Nelfinavir
Molecular Formula:	C32H45N3O4S
Canonical SMILES:	O[C@@H]([C@@H](N=C(c1cccc(c1C)O)O)CSc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=NC(C)(C)C)O
Standard InCHI:	InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Standard InCHIKey:	QAGYKUNXZHXKMR-HKWSIXNMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7738

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	154
0.1-0.2	1039
0.2-0.3	4067
0.3-0.4	8719
0.4-0.5	9365
0.5-0.6	6822
0.6-0.7	717
0.7-0.8	7
0.8-0.85	0
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	0.7226	NPC477839
Intermediate Similarity	0.7219	NPC86966
Intermediate Similarity	0.719	NPC307020
Intermediate Similarity	0.7152	NPC112823
Intermediate Similarity	0.7025	NPC89769
Intermediate Similarity	0.7025	NPC126859
Intermediate Similarity	0.7025	NPC259665
Remote Similarity	0.6993	NPC324702
Remote Similarity	0.6988	NPC83790
Remote Similarity	0.6988	NPC128237
Remote Similarity	0.6905	NPC245974
Remote Similarity	0.6894	NPC132847
Remote Similarity	0.6855	NPC124802
Remote Similarity	0.6848	NPC477837
Remote Similarity	0.6848	NPC477838
Remote Similarity	0.6842	NPC38458
Remote Similarity	0.6842	NPC311737
Remote Similarity	0.6833	NPC158277
Remote Similarity	0.6821	NPC317254
Remote Similarity	0.6792	NPC8305
Remote Similarity	0.6792	NPC66177
Remote Similarity	0.6792	NPC268763
Remote Similarity	0.6788	NPC476989
Remote Similarity	0.6786	NPC247298
Remote Similarity	0.6776	NPC82963
Remote Similarity	0.6765	NPC473491
Remote Similarity	0.6747	NPC168861
Remote Similarity	0.6728	NPC244866
Remote Similarity	0.6722	NPC230611
Remote Similarity	0.6685	NPC66573
Remote Similarity	0.6667	NPC40234
Remote Similarity	0.6648	NPC107938
Remote Similarity	0.6648	NPC155506
Remote Similarity	0.6648	NPC473354
Remote Similarity	0.6648	NPC473402
Remote Similarity	0.6648	NPC294516
Remote Similarity	0.6648	NPC159767
Remote Similarity	0.6647	NPC5462
Remote Similarity	0.6647	NPC189724
Remote Similarity	0.6647	NPC83289
Remote Similarity	0.6647	NPC212850
Remote Similarity	0.6646	NPC271808
Remote Similarity	0.6645	NPC283760
Remote Similarity	0.6645	NPC118202
Remote Similarity	0.6644	NPC292758
Remote Similarity	0.6644	NPC65855
Remote Similarity	0.6628	NPC233702
Remote Similarity	0.6626	NPC149379
Remote Similarity	0.6624	NPC474862
Remote Similarity	0.6613	NPC471526
Remote Similarity	0.6608	NPC476444
Remote Similarity	0.6588	NPC16188
Remote Similarity	0.6578	NPC294951
Remote Similarity	0.6568	NPC266741
Remote Similarity	0.6568	NPC106183
Remote Similarity	0.6559	NPC476321
Remote Similarity	0.6557	NPC476751
Remote Similarity	0.6557	NPC476227
Remote Similarity	0.6557	NPC279871
Remote Similarity	0.6552	NPC275839
Remote Similarity	0.6545	NPC477526
Remote Similarity	0.6541	NPC45037
Remote Similarity	0.6538	NPC268572
Remote Similarity	0.6538	NPC478008
Remote Similarity	0.6538	NPC323074
Remote Similarity	0.6534	NPC323336
Remote Similarity	0.6534	NPC326349
Remote Similarity	0.6533	NPC258056
Remote Similarity	0.6529	NPC81026
Remote Similarity	0.6527	NPC214988
Remote Similarity	0.6524	NPC469973
Remote Similarity	0.6522	NPC50016
Remote Similarity	0.6519	NPC134858
Remote Similarity	0.6517	NPC195766
Remote Similarity	0.6517	NPC206736
Remote Similarity	0.6516	NPC137096
Remote Similarity	0.6514	NPC476268
Remote Similarity	0.6506	NPC64205
Remote Similarity	0.6503	NPC306804
Remote Similarity	0.6503	NPC137627
Remote Similarity	0.6503	NPC273755
Remote Similarity	0.6497	NPC244336
Remote Similarity	0.6492	NPC473305
Remote Similarity	0.6492	NPC163961
Remote Similarity	0.649	NPC474149
Remote Similarity	0.6486	NPC211551
Remote Similarity	0.6484	NPC90984
Remote Similarity	0.648	NPC191863
Remote Similarity	0.648	NPC133470
Remote Similarity	0.648	NPC289776
Remote Similarity	0.648	NPC216816
Remote Similarity	0.6474	NPC476151
Remote Similarity	0.6474	NPC122009
Remote Similarity	0.6471	NPC473922
Remote Similarity	0.6471	NPC100478
Remote Similarity	0.6471	NPC222039
Remote Similarity	0.6467	NPC96224
Remote Similarity	0.6467	NPC24101
Remote Similarity	0.6467	NPC153690
Remote Similarity	0.6464	NPC233650
Remote Similarity	0.6463	NPC326966
Remote Similarity	0.646	NPC29477
Remote Similarity	0.6457	NPC68967
Remote Similarity	0.6456	NPC284078
Remote Similarity	0.6452	NPC92
Remote Similarity	0.6452	NPC308828
Remote Similarity	0.6452	NPC469663
Remote Similarity	0.6452	NPC269750
Remote Similarity	0.6452	NPC194671
Remote Similarity	0.6448	NPC210140
Remote Similarity	0.6444	NPC63931
Remote Similarity	0.6442	NPC478007
Remote Similarity	0.6437	NPC470935
Remote Similarity	0.6437	NPC471032
Remote Similarity	0.6433	NPC151197
Remote Similarity	0.6429	NPC14600
Remote Similarity	0.6429	NPC231163
Remote Similarity	0.6429	NPC41473
Remote Similarity	0.6429	NPC169743
Remote Similarity	0.6429	NPC312770
Remote Similarity	0.6429	NPC160607
Remote Similarity	0.6429	NPC318591
Remote Similarity	0.6429	NPC204848
Remote Similarity	0.6425	NPC41122
Remote Similarity	0.6425	NPC318805
Remote Similarity	0.6424	NPC471953
Remote Similarity	0.6424	NPC3202
Remote Similarity	0.642	NPC322366
Remote Similarity	0.642	NPC127402
Remote Similarity	0.6419	NPC323810
Remote Similarity	0.6415	NPC109151
Remote Similarity	0.6413	NPC248670
Remote Similarity	0.641	NPC283468
Remote Similarity	0.6409	NPC80759
Remote Similarity	0.6409	NPC79402
Remote Similarity	0.6404	NPC469817
Remote Similarity	0.6404	NPC204828
Remote Similarity	0.6404	NPC184026
Remote Similarity	0.6404	NPC54379
Remote Similarity	0.6404	NPC295691
Remote Similarity	0.6404	NPC107602
Remote Similarity	0.6404	NPC2413
Remote Similarity	0.6404	NPC189266
Remote Similarity	0.6404	NPC278799
Remote Similarity	0.6404	NPC5238
Remote Similarity	0.6404	NPC193949
Remote Similarity	0.6404	NPC172765
Remote Similarity	0.6404	NPC207757
Remote Similarity	0.6404	NPC127674
Remote Similarity	0.6404	NPC276588
Remote Similarity	0.6404	NPC249797
Remote Similarity	0.6404	NPC39701
Remote Similarity	0.6404	NPC110416
Remote Similarity	0.64	NPC103379
Remote Similarity	0.64	NPC477565
Remote Similarity	0.64	NPC142297
Remote Similarity	0.64	NPC262166
Remote Similarity	0.64	NPC202198
Remote Similarity	0.6398	NPC62101
Remote Similarity	0.6398	NPC2314
Remote Similarity	0.6398	NPC95733
Remote Similarity	0.6393	NPC195392
Remote Similarity	0.6392	NPC318581
Remote Similarity	0.6392	NPC476565
Remote Similarity	0.6392	NPC325544
Remote Similarity	0.6392	NPC477037
Remote Similarity	0.6391	NPC197921
Remote Similarity	0.6389	NPC221864
Remote Similarity	0.6387	NPC295531
Remote Similarity	0.6387	NPC147179
Remote Similarity	0.6386	NPC325568
Remote Similarity	0.6386	NPC267237
Remote Similarity	0.6382	NPC132720
Remote Similarity	0.6378	NPC234318
Remote Similarity	0.6378	NPC136797
Remote Similarity	0.6375	NPC71094
Remote Similarity	0.6374	NPC302597
Remote Similarity	0.6374	NPC328649
Remote Similarity	0.6373	NPC473407
Remote Similarity	0.6373	NPC473378
Remote Similarity	0.6369	NPC48781
Remote Similarity	0.6369	NPC469609
Remote Similarity	0.6369	NPC29647
Remote Similarity	0.6369	NPC9592
Remote Similarity	0.6364	NPC257390
Remote Similarity	0.6359	NPC89831
Remote Similarity	0.6359	NPC85381
Remote Similarity	0.6359	NPC150879
Remote Similarity	0.6358	NPC185838
Remote Similarity	0.6354	NPC205255
Remote Similarity	0.6354	NPC230956
Remote Similarity	0.6354	NPC119649
Remote Similarity	0.6354	NPC271388
Remote Similarity	0.6354	NPC235143
Remote Similarity	0.6353	NPC469360
Remote Similarity	0.6353	NPC323123
Remote Similarity	0.6353	NPC91953
Remote Similarity	0.6348	NPC217801
Remote Similarity	0.6346	NPC38893
Remote Similarity	0.6346	NPC308311

Drug Structure

NPD7738 OpenBabel08211712032D 44 47 0 0 1 0 0 0 0 0999 V2000 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -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 -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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 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 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 28 2 0 0 0 0 17 22 1 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 35 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 28 1 0 0 0 0 22 11 1 1 0 0 0 22 23 1 0 0 0 0 23 12 1 1 0 0 0 24 40 1 0 0 0 0 25 30 1 0 0 0 0 26 20 1 6 0 0 0 26 29 1 0 0 0 0 26 33 1 0 0 0 0 27 31 1 1 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 19 1 6 0 0 0 29 37 1 0 0 0 0 30 33 2 3 0 0 0 30 38 1 0 0 0 0 31 34 2 3 0 0 0 31 39 1 0 0 0 0 32 34 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 39 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001054; DIB006635
DrugBank	DB05251
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	64143
ChEBI
CAS Number

Drug Properties

Molecular Weight	567.31
ALogP	0.439
MLogP	4.1
XLogP	6.992
HDA	6
HBD	4
Rotatable Bonds	18
TPSA	134.18
RO5 Violation	1