NPASS drugs

Drug Information

Drug ID:	NPD7087
Drug Name:	CB-1267
Molecular Formula:	C28H36F6O4
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](COCC#CC(C(F)(F)F)(C(F)(F)F)O)C)C)/C1
Standard InCHI:	InChI=1S/C28H36F6O4/c1-17(16-38-13-5-12-26(37,27(29,30)31)28(32,33)34)22-9-10-23-19(6-4-11-25(22,23)3)7-8-20-14-21(35)15-24(36)18(20)2/h7-8,17,21-24,35-37H,2,4,6,9-11,13-16H2,1,3H3/b19-7+,20-8-/t17-,21+,22+,23-,24-,25+/m0/s1
Standard InCHIKey:	ILMQYXOQGCPVGW-RVWDYHGCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7087

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	131
0.1-0.2	897
0.2-0.3	3263
0.3-0.4	9126
0.4-0.5	9069
0.5-0.6	5851
0.6-0.7	2362
0.7-0.8	186
0.8-0.85	2
0.85-0.9	3
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
High Similarity	0.8824	NPC320525
High Similarity	0.8706	NPC324772
High Similarity	0.8621	NPC320548
Intermediate Similarity	0.8	NPC329090
Intermediate Similarity	0.8	NPC27395
Intermediate Similarity	0.7907	NPC319090
Intermediate Similarity	0.7907	NPC328104
Intermediate Similarity	0.7816	NPC315261
Intermediate Similarity	0.7742	NPC152808
Intermediate Similarity	0.7742	NPC6391
Intermediate Similarity	0.7742	NPC293287
Intermediate Similarity	0.7692	NPC189972
Intermediate Similarity	0.7582	NPC23852
Intermediate Similarity	0.7582	NPC209620
Intermediate Similarity	0.7582	NPC470383
Intermediate Similarity	0.7553	NPC261266
Intermediate Similarity	0.7529	NPC269877
Intermediate Similarity	0.7529	NPC167272
Intermediate Similarity	0.7527	NPC205845
Intermediate Similarity	0.7526	NPC41554
Intermediate Similarity	0.7526	NPC97404
Intermediate Similarity	0.75	NPC470361
Intermediate Similarity	0.75	NPC50964
Intermediate Similarity	0.75	NPC101462
Intermediate Similarity	0.7474	NPC149224
Intermediate Similarity	0.7473	NPC164840
Intermediate Similarity	0.7473	NPC209944
Intermediate Similarity	0.7473	NPC241290
Intermediate Similarity	0.7449	NPC310013
Intermediate Similarity	0.7447	NPC266511
Intermediate Similarity	0.7447	NPC470360
Intermediate Similarity	0.7444	NPC87604
Intermediate Similarity	0.7444	NPC474216
Intermediate Similarity	0.7442	NPC49422
Intermediate Similarity	0.7442	NPC9161
Intermediate Similarity	0.7423	NPC3345
Intermediate Similarity	0.7423	NPC11216
Intermediate Similarity	0.7423	NPC204188
Intermediate Similarity	0.7423	NPC295668
Intermediate Similarity	0.7423	NPC291484
Intermediate Similarity	0.7423	NPC329596
Intermediate Similarity	0.7423	NPC80561
Intermediate Similarity	0.7419	NPC470384
Intermediate Similarity	0.7419	NPC475789
Intermediate Similarity	0.7419	NPC474634
Intermediate Similarity	0.74	NPC288970
Intermediate Similarity	0.7396	NPC474668
Intermediate Similarity	0.7391	NPC264245
Intermediate Similarity	0.7374	NPC144202
Intermediate Similarity	0.7368	NPC299068
Intermediate Similarity	0.7368	NPC201273
Intermediate Similarity	0.7363	NPC143182
Intermediate Similarity	0.7363	NPC47982
Intermediate Similarity	0.7363	NPC81306
Intermediate Similarity	0.7363	NPC28862
Intermediate Similarity	0.7363	NPC84694
Intermediate Similarity	0.7363	NPC109546
Intermediate Similarity	0.734	NPC474047
Intermediate Similarity	0.734	NPC238485
Intermediate Similarity	0.734	NPC185568
Intermediate Similarity	0.734	NPC474493
Intermediate Similarity	0.7333	NPC318495
Intermediate Similarity	0.7333	NPC155986
Intermediate Similarity	0.7333	NPC31037
Intermediate Similarity	0.7333	NPC198968
Intermediate Similarity	0.7327	NPC476893
Intermediate Similarity	0.7312	NPC1272
Intermediate Similarity	0.7312	NPC49964
Intermediate Similarity	0.7312	NPC470614
Intermediate Similarity	0.73	NPC8774
Intermediate Similarity	0.7292	NPC475313
Intermediate Similarity	0.7283	NPC26117
Intermediate Similarity	0.7283	NPC234193
Intermediate Similarity	0.7273	NPC27531
Intermediate Similarity	0.7263	NPC474349
Intermediate Similarity	0.7263	NPC274448
Intermediate Similarity	0.7263	NPC474189
Intermediate Similarity	0.7255	NPC476895
Intermediate Similarity	0.7253	NPC76931
Intermediate Similarity	0.7253	NPC307965
Intermediate Similarity	0.7253	NPC18603
Intermediate Similarity	0.7253	NPC473943
Intermediate Similarity	0.7234	NPC113978
Intermediate Similarity	0.7228	NPC210717
Intermediate Similarity	0.7228	NPC103165
Intermediate Similarity	0.7228	NPC12103
Intermediate Similarity	0.7228	NPC227583
Intermediate Similarity	0.7228	NPC98457
Intermediate Similarity	0.7222	NPC321016
Intermediate Similarity	0.7222	NPC107059
Intermediate Similarity	0.7222	NPC244488
Intermediate Similarity	0.7222	NPC247325
Intermediate Similarity	0.7222	NPC321381
Intermediate Similarity	0.7216	NPC470542
Intermediate Similarity	0.7216	NPC2158
Intermediate Similarity	0.7216	NPC280556
Intermediate Similarity	0.7204	NPC474731
Intermediate Similarity	0.7204	NPC249423
Intermediate Similarity	0.7204	NPC474683
Intermediate Similarity	0.7204	NPC7505
Intermediate Similarity	0.7204	NPC474752
Intermediate Similarity	0.7204	NPC82986
Intermediate Similarity	0.7204	NPC474759
Intermediate Similarity	0.7204	NPC47761
Intermediate Similarity	0.72	NPC477605
Intermediate Similarity	0.72	NPC127718
Intermediate Similarity	0.72	NPC65402
Intermediate Similarity	0.7191	NPC306727
Intermediate Similarity	0.7188	NPC6605
Intermediate Similarity	0.7174	NPC30986
Intermediate Similarity	0.7174	NPC328714
Intermediate Similarity	0.7174	NPC209430
Intermediate Similarity	0.7172	NPC210268
Intermediate Similarity	0.7172	NPC275671
Intermediate Similarity	0.7172	NPC234335
Intermediate Similarity	0.7158	NPC231310
Intermediate Similarity	0.7158	NPC124172
Intermediate Similarity	0.7157	NPC261807
Intermediate Similarity	0.7143	NPC101886
Intermediate Similarity	0.7143	NPC128066
Intermediate Similarity	0.7129	NPC476894
Intermediate Similarity	0.7128	NPC155521
Intermediate Similarity	0.7128	NPC296701
Intermediate Similarity	0.7128	NPC5985
Intermediate Similarity	0.7128	NPC202389
Intermediate Similarity	0.7128	NPC30166
Intermediate Similarity	0.7128	NPC218616
Intermediate Similarity	0.7115	NPC476896
Intermediate Similarity	0.7113	NPC271967
Intermediate Similarity	0.7111	NPC162742
Intermediate Similarity	0.7111	NPC28657
Intermediate Similarity	0.7111	NPC134847
Intermediate Similarity	0.7111	NPC32832
Intermediate Similarity	0.7111	NPC22105
Intermediate Similarity	0.7111	NPC230301
Intermediate Similarity	0.7111	NPC285893
Intermediate Similarity	0.7111	NPC304309
Intermediate Similarity	0.7111	NPC136188
Intermediate Similarity	0.7111	NPC288035
Intermediate Similarity	0.71	NPC119379
Intermediate Similarity	0.71	NPC98193
Intermediate Similarity	0.7097	NPC236237
Intermediate Similarity	0.7097	NPC322313
Intermediate Similarity	0.7097	NPC102253
Intermediate Similarity	0.7083	NPC157257
Intermediate Similarity	0.7079	NPC474140
Intermediate Similarity	0.7071	NPC473956
Intermediate Similarity	0.7071	NPC475751
Intermediate Similarity	0.7071	NPC14380
Intermediate Similarity	0.7071	NPC245410
Intermediate Similarity	0.7071	NPC192437
Intermediate Similarity	0.7071	NPC19771
Intermediate Similarity	0.7071	NPC470390
Intermediate Similarity	0.7071	NPC191323
Intermediate Similarity	0.7071	NPC270511
Intermediate Similarity	0.7065	NPC477514
Intermediate Similarity	0.7065	NPC31828
Intermediate Similarity	0.7065	NPC285761
Intermediate Similarity	0.7065	NPC477522
Intermediate Similarity	0.7059	NPC471903
Intermediate Similarity	0.7059	NPC72204
Intermediate Similarity	0.7059	NPC276103
Intermediate Similarity	0.7059	NPC54248
Intermediate Similarity	0.7053	NPC110778
Intermediate Similarity	0.7053	NPC317458
Intermediate Similarity	0.7053	NPC232023
Intermediate Similarity	0.7048	NPC471889
Intermediate Similarity	0.7041	NPC133588
Intermediate Similarity	0.7041	NPC67872
Intermediate Similarity	0.7041	NPC212596
Intermediate Similarity	0.7041	NPC4574
Intermediate Similarity	0.7041	NPC471952
Intermediate Similarity	0.7041	NPC475605
Intermediate Similarity	0.7033	NPC113733
Intermediate Similarity	0.7033	NPC240604
Intermediate Similarity	0.7033	NPC300324
Intermediate Similarity	0.703	NPC474922
Intermediate Similarity	0.7019	NPC469942
Intermediate Similarity	0.7011	NPC160209
Intermediate Similarity	0.701	NPC71520
Intermediate Similarity	0.701	NPC477668
Intermediate Similarity	0.701	NPC269058
Intermediate Similarity	0.701	NPC125399
Intermediate Similarity	0.701	NPC474970
Intermediate Similarity	0.701	NPC139724
Intermediate Similarity	0.701	NPC94462
Intermediate Similarity	0.701	NPC24277
Intermediate Similarity	0.7	NPC469534
Intermediate Similarity	0.7	NPC469533
Intermediate Similarity	0.7	NPC469593
Intermediate Similarity	0.7	NPC114389
Remote Similarity	0.699	NPC99726
Remote Similarity	0.699	NPC177818
Remote Similarity	0.6989	NPC273410
Remote Similarity	0.6989	NPC80530
Remote Similarity	0.6989	NPC472463
Remote Similarity	0.6981	NPC471450
Remote Similarity	0.6979	NPC256567
Remote Similarity	0.6979	NPC127606
Remote Similarity	0.6979	NPC86238

Drug Structure

NPD7087 OpenBabel08211711362D 41 43 0 0 1 0 0 0 0 0999 V2000 -2.3904 1.2044 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 -0.5878 -0.8090 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 -4.6557 -0.1625 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 2.5981 0.5000 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 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 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 -5.6339 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 0.0454 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 1 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 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 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6120 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8199 0.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5902 -0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4891 1.1430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7981 0.1919 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0768 1.0689 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.3333 -1.4554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3823 -1.7644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2593 -0.0431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4041 -1.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 -2.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 12 3 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 1 1 6 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 21 35 1 6 0 0 0 22 25 1 1 0 0 0 23 25 1 1 0 0 0 24 36 1 1 0 0 0 25 3 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 37 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014594
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	550.25
ALogP	2.3082
MLogP	3.44
XLogP	6.728
HDA	4
HBD	3
Rotatable Bonds	18
TPSA	69.92
RO5 Violation	1