NPASS drugs

Drug Information

Drug ID:	NPD5496
Drug Name:	Elvitegravir
Molecular Formula:	C23H23ClFNO5
Canonical SMILES:	OC[C@@H](n1cc(C(=O)O)c(=O)c2c1cc(OC)c(c2)Cc1cccc(c1F)Cl)C(C)C
Standard InCHI:	InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
Standard InCHIKey:	JUZYLCPPVHEVSV-LJQANCHMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5496

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	266
0.1-0.2	1442
0.2-0.3	5466
0.3-0.4	7389
0.4-0.5	7182
0.5-0.6	8593
0.6-0.7	499
0.7-0.8	53
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	0.7794	NPC1820
Intermediate Similarity	0.7732	NPC299582
Intermediate Similarity	0.7594	NPC15987
Intermediate Similarity	0.7585	NPC206109
Intermediate Similarity	0.7585	NPC114039
Intermediate Similarity	0.7568	NPC329830
Intermediate Similarity	0.7535	NPC212123
Intermediate Similarity	0.7535	NPC198160
Intermediate Similarity	0.7489	NPC217903
Intermediate Similarity	0.7488	NPC234933
Intermediate Similarity	0.7443	NPC116178
Intermediate Similarity	0.7431	NPC474366
Intermediate Similarity	0.7419	NPC329567
Intermediate Similarity	0.7419	NPC330683
Intermediate Similarity	0.7414	NPC151171
Intermediate Similarity	0.7409	NPC30749
Intermediate Similarity	0.7409	NPC321166
Intermediate Similarity	0.7364	NPC305542
Intermediate Similarity	0.7361	NPC87714
Intermediate Similarity	0.7361	NPC301292
Intermediate Similarity	0.7361	NPC313112
Intermediate Similarity	0.7302	NPC232600
Intermediate Similarity	0.7297	NPC189661
Intermediate Similarity	0.7269	NPC288759
Intermediate Similarity	0.7257	NPC7560
Intermediate Similarity	0.7255	NPC127082
Intermediate Similarity	0.7238	NPC474059
Intermediate Similarity	0.7237	NPC115588
Intermediate Similarity	0.7236	NPC204867
Intermediate Similarity	0.723	NPC303214
Intermediate Similarity	0.722	NPC176113
Intermediate Similarity	0.7209	NPC241263
Intermediate Similarity	0.7207	NPC127996
Intermediate Similarity	0.7184	NPC298320
Intermediate Similarity	0.7174	NPC13249
Intermediate Similarity	0.7162	NPC295479
Intermediate Similarity	0.7162	NPC220241
Intermediate Similarity	0.7156	NPC41216
Intermediate Similarity	0.715	NPC170333
Intermediate Similarity	0.7124	NPC182853
Intermediate Similarity	0.7124	NPC134702
Intermediate Similarity	0.7123	NPC133156
Intermediate Similarity	0.7123	NPC22476
Intermediate Similarity	0.7087	NPC9475
Intermediate Similarity	0.7085	NPC218303
Intermediate Similarity	0.7077	NPC144691
Intermediate Similarity	0.7067	NPC148391
Intermediate Similarity	0.7059	NPC478075
Intermediate Similarity	0.7056	NPC285254
Intermediate Similarity	0.7042	NPC203628
Intermediate Similarity	0.7031	NPC118189
Intermediate Similarity	0.7022	NPC114468
Intermediate Similarity	0.7013	NPC122886
Remote Similarity	0.6991	NPC2905
Remote Similarity	0.6977	NPC471825
Remote Similarity	0.6965	NPC93653
Remote Similarity	0.6963	NPC28510
Remote Similarity	0.6958	NPC469722
Remote Similarity	0.6957	NPC76478
Remote Similarity	0.6947	NPC268223
Remote Similarity	0.6938	NPC85613
Remote Similarity	0.6937	NPC477161
Remote Similarity	0.6927	NPC100863
Remote Similarity	0.6905	NPC327005
Remote Similarity	0.6903	NPC119722
Remote Similarity	0.69	NPC87560
Remote Similarity	0.69	NPC195120
Remote Similarity	0.6893	NPC318183
Remote Similarity	0.6892	NPC268077
Remote Similarity	0.6889	NPC25961
Remote Similarity	0.6866	NPC264938
Remote Similarity	0.6857	NPC5167
Remote Similarity	0.6828	NPC470481
Remote Similarity	0.6828	NPC470482
Remote Similarity	0.6826	NPC77777
Remote Similarity	0.6816	NPC475147
Remote Similarity	0.6808	NPC316141
Remote Similarity	0.6786	NPC246140
Remote Similarity	0.6786	NPC195787
Remote Similarity	0.6783	NPC126556
Remote Similarity	0.6779	NPC73280
Remote Similarity	0.6773	NPC17677
Remote Similarity	0.6771	NPC207971
Remote Similarity	0.6767	NPC174760
Remote Similarity	0.6767	NPC157983
Remote Similarity	0.6767	NPC118154
Remote Similarity	0.6756	NPC308943
Remote Similarity	0.6739	NPC234772
Remote Similarity	0.6726	NPC207873
Remote Similarity	0.6726	NPC100573
Remote Similarity	0.6724	NPC222046
Remote Similarity	0.6724	NPC288110
Remote Similarity	0.6709	NPC148124
Remote Similarity	0.6697	NPC71124
Remote Similarity	0.6696	NPC475133
Remote Similarity	0.6695	NPC150239
Remote Similarity	0.6667	NPC473458
Remote Similarity	0.6667	NPC269449
Remote Similarity	0.6667	NPC99724
Remote Similarity	0.6653	NPC19175
Remote Similarity	0.6639	NPC160113
Remote Similarity	0.6639	NPC476220
Remote Similarity	0.6638	NPC87413
Remote Similarity	0.6638	NPC169402
Remote Similarity	0.6637	NPC67904
Remote Similarity	0.6624	NPC476436
Remote Similarity	0.6623	NPC298449
Remote Similarity	0.6623	NPC55470
Remote Similarity	0.6621	NPC473004
Remote Similarity	0.662	NPC283810
Remote Similarity	0.662	NPC262725
Remote Similarity	0.6612	NPC154922
Remote Similarity	0.6609	NPC10732
Remote Similarity	0.6609	NPC247803
Remote Similarity	0.6607	NPC471489
Remote Similarity	0.6606	NPC45389
Remote Similarity	0.6606	NPC5630
Remote Similarity	0.6602	NPC199737
Remote Similarity	0.6598	NPC49583
Remote Similarity	0.6597	NPC248903
Remote Similarity	0.6597	NPC470480
Remote Similarity	0.6596	NPC128476
Remote Similarity	0.6579	NPC90185
Remote Similarity	0.6578	NPC1464
Remote Similarity	0.6573	NPC474815
Remote Similarity	0.6571	NPC292265
Remote Similarity	0.6571	NPC471604
Remote Similarity	0.6567	NPC195636
Remote Similarity	0.6555	NPC26928
Remote Similarity	0.6552	NPC116238
Remote Similarity	0.655	NPC477160
Remote Similarity	0.6547	NPC132874
Remote Similarity	0.6547	NPC193906
Remote Similarity	0.6547	NPC218733
Remote Similarity	0.6547	NPC23080
Remote Similarity	0.6547	NPC138615
Remote Similarity	0.6547	NPC265642
Remote Similarity	0.6544	NPC150308
Remote Similarity	0.6543	NPC291173
Remote Similarity	0.6535	NPC222561
Remote Similarity	0.6531	NPC304837
Remote Similarity	0.6531	NPC476258
Remote Similarity	0.653	NPC469437
Remote Similarity	0.6528	NPC97584
Remote Similarity	0.6527	NPC471513
Remote Similarity	0.6525	NPC198503
Remote Similarity	0.6524	NPC3207
Remote Similarity	0.6518	NPC5374
Remote Similarity	0.6516	NPC254957
Remote Similarity	0.6514	NPC21425
Remote Similarity	0.6514	NPC473815
Remote Similarity	0.6512	NPC309692
Remote Similarity	0.6512	NPC288305
Remote Similarity	0.6494	NPC220337
Remote Similarity	0.6492	NPC329932
Remote Similarity	0.6488	NPC476429
Remote Similarity	0.6486	NPC230313
Remote Similarity	0.6483	NPC476069
Remote Similarity	0.6481	NPC470317
Remote Similarity	0.6478	NPC113455
Remote Similarity	0.6478	NPC469451
Remote Similarity	0.6478	NPC469452
Remote Similarity	0.6476	NPC317572
Remote Similarity	0.6475	NPC473187
Remote Similarity	0.6473	NPC112937
Remote Similarity	0.6466	NPC308137
Remote Similarity	0.6466	NPC310211
Remote Similarity	0.6463	NPC4687
Remote Similarity	0.6463	NPC469450
Remote Similarity	0.6463	NPC477999
Remote Similarity	0.6461	NPC473105
Remote Similarity	0.6453	NPC470002
Remote Similarity	0.6453	NPC470001
Remote Similarity	0.6435	NPC39679
Remote Similarity	0.6432	NPC194740
Remote Similarity	0.6432	NPC474077
Remote Similarity	0.6422	NPC146418
Remote Similarity	0.6422	NPC473007
Remote Similarity	0.6415	NPC112336
Remote Similarity	0.6415	NPC474814
Remote Similarity	0.6414	NPC10653
Remote Similarity	0.6414	NPC318525
Remote Similarity	0.6413	NPC243626
Remote Similarity	0.6411	NPC477395
Remote Similarity	0.6405	NPC477397
Remote Similarity	0.6402	NPC129578
Remote Similarity	0.64	NPC120239
Remote Similarity	0.6398	NPC316368
Remote Similarity	0.6398	NPC284236
Remote Similarity	0.6396	NPC226708
Remote Similarity	0.6383	NPC148183
Remote Similarity	0.6383	NPC152768
Remote Similarity	0.6382	NPC6786
Remote Similarity	0.638	NPC473569
Remote Similarity	0.638	NPC313293
Remote Similarity	0.638	NPC473008
Remote Similarity	0.6378	NPC244543
Remote Similarity	0.6376	NPC14339
Remote Similarity	0.6375	NPC21638
Remote Similarity	0.6375	NPC231924

Drug Structure

NPD5496 OpenBabel08211708292D 33 35 0 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 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 3.4641 -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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 1.7321 2.0000 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 0.5000 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 -0.8660 -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 2.5981 1.5000 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 -0.8660 1.5000 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 0.8660 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 2 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 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 F 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 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 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 17 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 20 2 0 0 0 0 10 16 2 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 13 21 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 11 1 6 0 0 0 19 26 1 0 0 0 0 20 31 1 0 0 0 0 21 25 1 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000600
DrugBank	DB09101
ChEMBL	CHEMBL204656
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5277135
ChEBI	72289
CAS Number	697761-98-1

Drug Properties

Molecular Weight	447.12
ALogP	0.963
MLogP	3.11
XLogP	4.822
HDA	5
HBD	2
Rotatable Bonds	14
TPSA	87.07
RO5 Violation	0