NPASS drugs

Drug Information

Drug ID:	NPD7097
Drug Name:	CDRI-97/78
Molecular Formula:	C28H36O8
Canonical SMILES:	O=C(OCC(Oc1ccc(cc1)C(=C)C1COC2(OO1)[C@@H]1C[C@@H]3C[C@H]2C[C@H](C1)C3)(C)C)CCC(=O)O
Standard InCHI:	InChI=1S/C28H36O8/c1-17(24-15-33-28(36-35-24)21-11-18-10-19(13-21)14-22(28)12-18)20-4-6-23(7-5-20)34-27(2,3)16-32-26(31)9-8-25(29)30/h4-7,18-19,21-22,24H,1,8-16H2,2-3H3,(H,29,30)/t18-,19+,21-,22+,24?,28?
Standard InCHIKey:	LKAAAECAYCDCQW-LGACBHCOSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7097

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	198
0.1-0.2	882
0.2-0.3	1979
0.3-0.4	4400
0.4-0.5	8296
0.5-0.6	4239
0.6-0.7	7943
0.7-0.8	2945
0.8-0.85	8
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	0.8239	NPC265335
Intermediate Similarity	0.8207	NPC471876
Intermediate Similarity	0.8102	NPC473993
Intermediate Similarity	0.8082	NPC474599
Intermediate Similarity	0.8056	NPC79372
Intermediate Similarity	0.8026	NPC160882
Intermediate Similarity	0.8014	NPC469367
Intermediate Similarity	0.8	NPC107197
Intermediate Similarity	0.7987	NPC471878
Intermediate Similarity	0.7987	NPC220282
Intermediate Similarity	0.7958	NPC471029
Intermediate Similarity	0.7919	NPC175275
Intermediate Similarity	0.7919	NPC97240
Intermediate Similarity	0.7895	NPC48671
Intermediate Similarity	0.7883	NPC474237
Intermediate Similarity	0.7881	NPC158635
Intermediate Similarity	0.7881	NPC229882
Intermediate Similarity	0.7877	NPC287286
Intermediate Similarity	0.7867	NPC95990
Intermediate Similarity	0.7857	NPC295970
Intermediate Similarity	0.7852	NPC74320
Intermediate Similarity	0.7852	NPC107120
Intermediate Similarity	0.7847	NPC160727
Intermediate Similarity	0.7847	NPC55615
Intermediate Similarity	0.7847	NPC471630
Intermediate Similarity	0.7847	NPC476455
Intermediate Similarity	0.7847	NPC149320
Intermediate Similarity	0.7847	NPC177281
Intermediate Similarity	0.7847	NPC128529
Intermediate Similarity	0.7847	NPC283019
Intermediate Similarity	0.7838	NPC471028
Intermediate Similarity	0.7832	NPC34456
Intermediate Similarity	0.7829	NPC119252
Intermediate Similarity	0.7808	NPC76312
Intermediate Similarity	0.7808	NPC473049
Intermediate Similarity	0.7808	NPC472794
Intermediate Similarity	0.7808	NPC312881
Intermediate Similarity	0.7806	NPC228357
Intermediate Similarity	0.7803	NPC51345
Intermediate Similarity	0.7801	NPC475102
Intermediate Similarity	0.78	NPC87950
Intermediate Similarity	0.78	NPC471764
Intermediate Similarity	0.7785	NPC85624
Intermediate Similarity	0.7785	NPC469701
Intermediate Similarity	0.7785	NPC226722
Intermediate Similarity	0.7778	NPC472424
Intermediate Similarity	0.7778	NPC281241
Intermediate Similarity	0.7778	NPC471625
Intermediate Similarity	0.7778	NPC86892
Intermediate Similarity	0.7778	NPC471909
Intermediate Similarity	0.777	NPC116922
Intermediate Similarity	0.7762	NPC469449
Intermediate Similarity	0.7762	NPC211352
Intermediate Similarity	0.7762	NPC215037
Intermediate Similarity	0.7755	NPC472791
Intermediate Similarity	0.7755	NPC152771
Intermediate Similarity	0.7755	NPC472792
Intermediate Similarity	0.7755	NPC195357
Intermediate Similarity	0.7748	NPC472339
Intermediate Similarity	0.7746	NPC153019
Intermediate Similarity	0.774	NPC211110
Intermediate Similarity	0.774	NPC35501
Intermediate Similarity	0.774	NPC47040
Intermediate Similarity	0.774	NPC137262
Intermediate Similarity	0.774	NPC37428
Intermediate Similarity	0.774	NPC278600
Intermediate Similarity	0.774	NPC279573
Intermediate Similarity	0.774	NPC144512
Intermediate Similarity	0.7733	NPC102280
Intermediate Similarity	0.7733	NPC248053
Intermediate Similarity	0.7733	NPC155564
Intermediate Similarity	0.7727	NPC115466
Intermediate Similarity	0.7727	NPC299706
Intermediate Similarity	0.7727	NPC245615
Intermediate Similarity	0.7727	NPC61604
Intermediate Similarity	0.7724	NPC474610
Intermediate Similarity	0.7724	NPC166180
Intermediate Similarity	0.7724	NPC92932
Intermediate Similarity	0.7718	NPC471824
Intermediate Similarity	0.7718	NPC25491
Intermediate Similarity	0.7718	NPC225445
Intermediate Similarity	0.7718	NPC475492
Intermediate Similarity	0.7718	NPC177597
Intermediate Similarity	0.7718	NPC96447
Intermediate Similarity	0.7708	NPC164269
Intermediate Similarity	0.7708	NPC47163
Intermediate Similarity	0.7708	NPC127888
Intermediate Similarity	0.7708	NPC100986
Intermediate Similarity	0.7708	NPC267412
Intermediate Similarity	0.7708	NPC84894
Intermediate Similarity	0.7708	NPC74655
Intermediate Similarity	0.7708	NPC287182
Intermediate Similarity	0.7708	NPC18804
Intermediate Similarity	0.7708	NPC166672
Intermediate Similarity	0.7708	NPC198381
Intermediate Similarity	0.7708	NPC195343
Intermediate Similarity	0.7708	NPC260265
Intermediate Similarity	0.7708	NPC319859
Intermediate Similarity	0.7707	NPC173726
Intermediate Similarity	0.7707	NPC241600
Intermediate Similarity	0.7703	NPC184053
Intermediate Similarity	0.7703	NPC186033
Intermediate Similarity	0.7697	NPC44452
Intermediate Similarity	0.7692	NPC289624
Intermediate Similarity	0.7692	NPC163635
Intermediate Similarity	0.7692	NPC269421
Intermediate Similarity	0.7692	NPC27578
Intermediate Similarity	0.7687	NPC110699
Intermediate Similarity	0.7687	NPC106055
Intermediate Similarity	0.7682	NPC469700
Intermediate Similarity	0.7682	NPC296377
Intermediate Similarity	0.7681	NPC236981
Intermediate Similarity	0.7676	NPC475880
Intermediate Similarity	0.7676	NPC473048
Intermediate Similarity	0.7676	NPC249425
Intermediate Similarity	0.7671	NPC87777
Intermediate Similarity	0.7671	NPC470308
Intermediate Similarity	0.7671	NPC153818
Intermediate Similarity	0.7671	NPC471069
Intermediate Similarity	0.7671	NPC262328
Intermediate Similarity	0.7671	NPC470307
Intermediate Similarity	0.7671	NPC471068
Intermediate Similarity	0.7671	NPC155963
Intermediate Similarity	0.7671	NPC232246
Intermediate Similarity	0.7667	NPC307205
Intermediate Similarity	0.7662	NPC302610
Intermediate Similarity	0.766	NPC47288
Intermediate Similarity	0.766	NPC222572
Intermediate Similarity	0.766	NPC87224
Intermediate Similarity	0.7655	NPC79957
Intermediate Similarity	0.7647	NPC100818
Intermediate Similarity	0.7647	NPC103116
Intermediate Similarity	0.7647	NPC31314
Intermediate Similarity	0.7643	NPC474476
Intermediate Similarity	0.7643	NPC128321
Intermediate Similarity	0.7639	NPC471910
Intermediate Similarity	0.7639	NPC167111
Intermediate Similarity	0.7639	NPC207002
Intermediate Similarity	0.7639	NPC318400
Intermediate Similarity	0.7639	NPC469955
Intermediate Similarity	0.7639	NPC133956
Intermediate Similarity	0.7639	NPC469952
Intermediate Similarity	0.7639	NPC296624
Intermediate Similarity	0.7635	NPC100482
Intermediate Similarity	0.7635	NPC277331
Intermediate Similarity	0.7635	NPC108674
Intermediate Similarity	0.7632	NPC169510
Intermediate Similarity	0.7626	NPC287429
Intermediate Similarity	0.7626	NPC89630
Intermediate Similarity	0.7625	NPC327694
Intermediate Similarity	0.7619	NPC132723
Intermediate Similarity	0.7619	NPC471072
Intermediate Similarity	0.7619	NPC471071
Intermediate Similarity	0.7619	NPC76032
Intermediate Similarity	0.7619	NPC151946
Intermediate Similarity	0.7619	NPC471070
Intermediate Similarity	0.7616	NPC471608
Intermediate Similarity	0.7616	NPC474044
Intermediate Similarity	0.7613	NPC115203
Intermediate Similarity	0.7609	NPC476142
Intermediate Similarity	0.7603	NPC120852
Intermediate Similarity	0.7603	NPC188380
Intermediate Similarity	0.7603	NPC469383
Intermediate Similarity	0.7603	NPC471522
Intermediate Similarity	0.7603	NPC224543
Intermediate Similarity	0.7603	NPC78746
Intermediate Similarity	0.76	NPC471667
Intermediate Similarity	0.76	NPC217635
Intermediate Similarity	0.76	NPC79429
Intermediate Similarity	0.7597	NPC471403
Intermediate Similarity	0.7597	NPC118033
Intermediate Similarity	0.7597	NPC259707
Intermediate Similarity	0.7595	NPC469654
Intermediate Similarity	0.7595	NPC478269
Intermediate Similarity	0.7591	NPC469412
Intermediate Similarity	0.7591	NPC198734
Intermediate Similarity	0.7586	NPC184269
Intermediate Similarity	0.7586	NPC187194
Intermediate Similarity	0.7586	NPC476411
Intermediate Similarity	0.7586	NPC169398
Intermediate Similarity	0.7584	NPC49542
Intermediate Similarity	0.7584	NPC230718
Intermediate Similarity	0.7584	NPC128337
Intermediate Similarity	0.7584	NPC5253
Intermediate Similarity	0.7584	NPC84207
Intermediate Similarity	0.7584	NPC131971
Intermediate Similarity	0.7584	NPC139976
Intermediate Similarity	0.7582	NPC478242
Intermediate Similarity	0.7582	NPC475940
Intermediate Similarity	0.7582	NPC474893
Intermediate Similarity	0.758	NPC165483
Intermediate Similarity	0.7578	NPC222531
Intermediate Similarity	0.7578	NPC473855
Intermediate Similarity	0.7578	NPC318472
Intermediate Similarity	0.7571	NPC170749
Intermediate Similarity	0.7569	NPC317601
Intermediate Similarity	0.7569	NPC329427
Intermediate Similarity	0.7568	NPC471875
Intermediate Similarity	0.7566	NPC11800
Intermediate Similarity	0.7566	NPC206579

Drug Structure

NPD7097 OpenBabel08211711362D 37 41 0 0 1 0 0 0 0 0999 V2000 2.6025 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9416 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4408 1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4099 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5424 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 2.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 2.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 1.9168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3403 2.3509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 1.8808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8757 0.6535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2049 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.2774 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6749 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.2774 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1449 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6749 1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8074 -0.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0724 1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0124 -0.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 20 2 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 15 33 1 0 0 0 0 16 27 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 10 1 1 0 0 0 19 10 1 6 0 0 0 21 28 1 1 0 0 0 22 28 1 6 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 34 1 0 0 0 0 28 33 1 0 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000279
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.24
ALogP	0.4499
MLogP	3.66
XLogP	5.151
HDA	7
HBD	1
Rotatable Bonds	13
TPSA	100.52
RO5 Violation	1