NPASS drugs

Drug Information

Drug ID:	NPD7177
Drug Name:	RG-14893
Molecular Formula:	C29H27NO4
Canonical SMILES:	O=C(N(CCc1ccccc1)C)Cc1cc(cc2c1cccc2OCc1ccccc1)C(=O)O
Standard InCHI:	InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33)
Standard InCHIKey:	VPJQGXIZXVPFOC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7177

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	180
0.1-0.2	1005
0.2-0.3	2290
0.3-0.4	6163
0.4-0.5	6662
0.5-0.6	4337
0.6-0.7	8484
0.7-0.8	1768
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	0.815	NPC227683
Intermediate Similarity	0.7931	NPC41689
Intermediate Similarity	0.7927	NPC260152
Intermediate Similarity	0.7821	NPC99723
Intermediate Similarity	0.7818	NPC471305
Intermediate Similarity	0.7811	NPC48671
Intermediate Similarity	0.7805	NPC69755
Intermediate Similarity	0.7799	NPC470406
Intermediate Similarity	0.7791	NPC123153
Intermediate Similarity	0.7791	NPC296044
Intermediate Similarity	0.7791	NPC167098
Intermediate Similarity	0.7784	NPC477835
Intermediate Similarity	0.7784	NPC119767
Intermediate Similarity	0.7755	NPC38964
Intermediate Similarity	0.7753	NPC313304
Intermediate Similarity	0.7751	NPC140133
Intermediate Similarity	0.7751	NPC205766
Intermediate Similarity	0.7746	NPC472299
Intermediate Similarity	0.7738	NPC472841
Intermediate Similarity	0.7733	NPC146211
Intermediate Similarity	0.7725	NPC147250
Intermediate Similarity	0.7722	NPC470667
Intermediate Similarity	0.7719	NPC477691
Intermediate Similarity	0.7719	NPC329844
Intermediate Similarity	0.7706	NPC474417
Intermediate Similarity	0.7706	NPC149526
Intermediate Similarity	0.7701	NPC186325
Intermediate Similarity	0.7692	NPC291049
Intermediate Similarity	0.7692	NPC233267
Intermediate Similarity	0.7692	NPC300983
Intermediate Similarity	0.7677	NPC82056
Intermediate Similarity	0.7674	NPC66508
Intermediate Similarity	0.7674	NPC226656
Intermediate Similarity	0.767	NPC45943
Intermediate Similarity	0.7663	NPC469437
Intermediate Similarity	0.7661	NPC477690
Intermediate Similarity	0.7661	NPC217447
Intermediate Similarity	0.7661	NPC40356
Intermediate Similarity	0.7661	NPC154683
Intermediate Similarity	0.7661	NPC273483
Intermediate Similarity	0.7657	NPC189552
Intermediate Similarity	0.7657	NPC18380
Intermediate Similarity	0.7657	NPC273467
Intermediate Similarity	0.7654	NPC52598
Intermediate Similarity	0.7644	NPC18699
Intermediate Similarity	0.7644	NPC195167
Intermediate Similarity	0.7644	NPC324736
Intermediate Similarity	0.7644	NPC177650
Intermediate Similarity	0.7644	NPC55443
Intermediate Similarity	0.7644	NPC474373
Intermediate Similarity	0.7633	NPC105415
Intermediate Similarity	0.763	NPC109765
Intermediate Similarity	0.7627	NPC469664
Intermediate Similarity	0.7624	NPC186800
Intermediate Similarity	0.7622	NPC476191
Intermediate Similarity	0.7622	NPC470407
Intermediate Similarity	0.7622	NPC1268
Intermediate Similarity	0.7619	NPC163846
Intermediate Similarity	0.7619	NPC225173
Intermediate Similarity	0.7616	NPC210942
Intermediate Similarity	0.7616	NPC169990
Intermediate Similarity	0.7614	NPC15374
Intermediate Similarity	0.7611	NPC477836
Intermediate Similarity	0.7609	NPC329790
Intermediate Similarity	0.7602	NPC232645
Intermediate Similarity	0.7602	NPC72958
Intermediate Similarity	0.7602	NPC133856
Intermediate Similarity	0.7602	NPC478148
Intermediate Similarity	0.76	NPC312993
Intermediate Similarity	0.76	NPC292863
Intermediate Similarity	0.76	NPC184326
Intermediate Similarity	0.7588	NPC288036
Intermediate Similarity	0.7588	NPC97028
Intermediate Similarity	0.7588	NPC158338
Intermediate Similarity	0.7588	NPC100985
Intermediate Similarity	0.7588	NPC65589
Intermediate Similarity	0.7588	NPC97029
Intermediate Similarity	0.7586	NPC67197
Intermediate Similarity	0.7586	NPC143328
Intermediate Similarity	0.7586	NPC202495
Intermediate Similarity	0.7584	NPC255787
Intermediate Similarity	0.7584	NPC30027
Intermediate Similarity	0.7576	NPC473499
Intermediate Similarity	0.7574	NPC478018
Intermediate Similarity	0.7574	NPC66991
Intermediate Similarity	0.7574	NPC125801
Intermediate Similarity	0.7574	NPC142863
Intermediate Similarity	0.7572	NPC254351
Intermediate Similarity	0.7572	NPC66029
Intermediate Similarity	0.7572	NPC472835
Intermediate Similarity	0.7572	NPC149618
Intermediate Similarity	0.7572	NPC3898
Intermediate Similarity	0.7572	NPC89625
Intermediate Similarity	0.7571	NPC308156
Intermediate Similarity	0.7569	NPC309692
Intermediate Similarity	0.7569	NPC85368
Intermediate Similarity	0.7569	NPC203751
Intermediate Similarity	0.7566	NPC83019
Intermediate Similarity	0.7558	NPC10429
Intermediate Similarity	0.7558	NPC87708
Intermediate Similarity	0.7557	NPC472261
Intermediate Similarity	0.7557	NPC216916
Intermediate Similarity	0.7557	NPC24761
Intermediate Similarity	0.7557	NPC137232
Intermediate Similarity	0.7545	NPC472840
Intermediate Similarity	0.7545	NPC53016
Intermediate Similarity	0.7544	NPC474660
Intermediate Similarity	0.7543	NPC51760
Intermediate Similarity	0.7543	NPC477692
Intermediate Similarity	0.7542	NPC76647
Intermediate Similarity	0.7531	NPC213122
Intermediate Similarity	0.7529	NPC7025
Intermediate Similarity	0.7529	NPC27221
Intermediate Similarity	0.7529	NPC37139
Intermediate Similarity	0.7529	NPC256672
Intermediate Similarity	0.7529	NPC313299
Intermediate Similarity	0.7528	NPC178281
Intermediate Similarity	0.7515	NPC473927
Intermediate Similarity	0.7515	NPC286038
Intermediate Similarity	0.7515	NPC211565
Intermediate Similarity	0.7515	NPC60389
Intermediate Similarity	0.7514	NPC261896
Intermediate Similarity	0.7514	NPC472799
Intermediate Similarity	0.7514	NPC478002
Intermediate Similarity	0.7513	NPC204580
Intermediate Similarity	0.75	NPC189773
Intermediate Similarity	0.75	NPC258249
Intermediate Similarity	0.75	NPC148945
Intermediate Similarity	0.75	NPC230848
Intermediate Similarity	0.75	NPC470342
Intermediate Similarity	0.75	NPC78835
Intermediate Similarity	0.75	NPC317715
Intermediate Similarity	0.75	NPC309512
Intermediate Similarity	0.75	NPC204561
Intermediate Similarity	0.75	NPC186647
Intermediate Similarity	0.75	NPC39819
Intermediate Similarity	0.75	NPC472052
Intermediate Similarity	0.75	NPC472060
Intermediate Similarity	0.75	NPC316960
Intermediate Similarity	0.7486	NPC102053
Intermediate Similarity	0.7486	NPC96342
Intermediate Similarity	0.7486	NPC289876
Intermediate Similarity	0.7486	NPC158542
Intermediate Similarity	0.7486	NPC125465
Intermediate Similarity	0.7486	NPC164110
Intermediate Similarity	0.7486	NPC291742
Intermediate Similarity	0.7486	NPC246647
Intermediate Similarity	0.7486	NPC212967
Intermediate Similarity	0.7485	NPC261322
Intermediate Similarity	0.7485	NPC247219
Intermediate Similarity	0.7485	NPC329933
Intermediate Similarity	0.7485	NPC298900
Intermediate Similarity	0.7485	NPC70764
Intermediate Similarity	0.7485	NPC201297
Intermediate Similarity	0.7474	NPC314946
Intermediate Similarity	0.7472	NPC290160
Intermediate Similarity	0.7471	NPC34802
Intermediate Similarity	0.7471	NPC123202
Intermediate Similarity	0.7471	NPC22005
Intermediate Similarity	0.7471	NPC17101
Intermediate Similarity	0.7471	NPC478159
Intermediate Similarity	0.7471	NPC7943
Intermediate Similarity	0.7471	NPC478161
Intermediate Similarity	0.7471	NPC12305
Intermediate Similarity	0.7471	NPC77903
Intermediate Similarity	0.747	NPC168471
Intermediate Similarity	0.747	NPC315578
Intermediate Similarity	0.7459	NPC180768
Intermediate Similarity	0.7458	NPC469889
Intermediate Similarity	0.7457	NPC44606
Intermediate Similarity	0.7457	NPC474533
Intermediate Similarity	0.7457	NPC137125
Intermediate Similarity	0.7457	NPC27615
Intermediate Similarity	0.7457	NPC175978
Intermediate Similarity	0.7457	NPC474534
Intermediate Similarity	0.7456	NPC471473
Intermediate Similarity	0.7456	NPC134621
Intermediate Similarity	0.7456	NPC471524
Intermediate Similarity	0.7456	NPC131766
Intermediate Similarity	0.7456	NPC471523
Intermediate Similarity	0.7455	NPC62735
Intermediate Similarity	0.7444	NPC472660
Intermediate Similarity	0.7443	NPC105584
Intermediate Similarity	0.7443	NPC239118
Intermediate Similarity	0.7443	NPC4950
Intermediate Similarity	0.7443	NPC226287
Intermediate Similarity	0.7442	NPC158866
Intermediate Similarity	0.7442	NPC309979
Intermediate Similarity	0.7442	NPC150928
Intermediate Similarity	0.7442	NPC255641
Intermediate Similarity	0.7442	NPC13282
Intermediate Similarity	0.7442	NPC290954
Intermediate Similarity	0.7442	NPC325983
Intermediate Similarity	0.7442	NPC473466
Intermediate Similarity	0.7442	NPC475890
Intermediate Similarity	0.7442	NPC119929
Intermediate Similarity	0.7442	NPC307780
Intermediate Similarity	0.7442	NPC470568
Intermediate Similarity	0.7439	NPC141934
Intermediate Similarity	0.7429	NPC276231

Drug Structure

NPD7177 OpenBabel08211711362D 35 38 0 0 0 0 0 0 0 0999 V2000 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 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 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 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 4.3301 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 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 3.4641 0.0000 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 0.0000 -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 -5.1962 -1.0000 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 -3.4641 -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 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 2.5981 0.5000 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 -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 -0.0000 -0.0000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 1 30 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 25 1 0 0 0 0 14 27 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 30 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 23 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 34 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004096
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	453.19
ALogP	-0.6128
MLogP	4.1
XLogP	8.589
HDA	4
HBD	1
Rotatable Bonds	12
TPSA	66.84
RO5 Violation	1