NPASS drugs

Drug Information

Drug ID:	NPD7750
Drug Name:	CEP-4186
Molecular Formula:	C32H50O4
Canonical SMILES:	CCOC([C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)C#CCC(CC)(CC)O
Standard InCHI:	InChI=1S/C32H50O4/c1-7-32(35,8-2)19-11-13-30(36-9-3)23(5)27-16-17-28-24(12-10-18-31(27,28)6)14-15-25-20-26(33)21-29(34)22(25)4/h14-15,23,26-30,33-35H,4,7-10,12,16-21H2,1-3,5-6H3/b24-14+,25-15-/t23-,26-,27-,28+,29+,30?,31-/m1/s1
Standard InCHIKey:	WDIVIMUPISTHIC-BZQMTDSRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7750

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	118
0.1-0.2	812
0.2-0.3	2945
0.3-0.4	8008
0.4-0.5	9292
0.5-0.6	5813
0.6-0.7	3416
0.7-0.8	474
0.8-0.85	9
0.85-0.9	0
0.9-0.95	3
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	0.9259	NPC320525
High Similarity	0.9136	NPC324772
High Similarity	0.9036	NPC320548
Intermediate Similarity	0.8395	NPC27395
Intermediate Similarity	0.8395	NPC329090
Intermediate Similarity	0.8293	NPC328104
Intermediate Similarity	0.8293	NPC319090
Intermediate Similarity	0.8193	NPC315261
Intermediate Similarity	0.809	NPC293287
Intermediate Similarity	0.809	NPC152808
Intermediate Similarity	0.809	NPC6391
Intermediate Similarity	0.8046	NPC189972
Intermediate Similarity	0.7931	NPC209620
Intermediate Similarity	0.7931	NPC470383
Intermediate Similarity	0.7931	NPC23852
Intermediate Similarity	0.7901	NPC269877
Intermediate Similarity	0.7901	NPC167272
Intermediate Similarity	0.7889	NPC261266
Intermediate Similarity	0.7865	NPC205845
Intermediate Similarity	0.7849	NPC41554
Intermediate Similarity	0.7849	NPC97404
Intermediate Similarity	0.7841	NPC101462
Intermediate Similarity	0.7841	NPC50964
Intermediate Similarity	0.7826	NPC470361
Intermediate Similarity	0.7816	NPC209944
Intermediate Similarity	0.7816	NPC241290
Intermediate Similarity	0.7816	NPC164840
Intermediate Similarity	0.7805	NPC9161
Intermediate Similarity	0.7805	NPC49422
Intermediate Similarity	0.7802	NPC149224
Intermediate Similarity	0.7791	NPC474216
Intermediate Similarity	0.7791	NPC87604
Intermediate Similarity	0.7778	NPC266511
Intermediate Similarity	0.7778	NPC470360
Intermediate Similarity	0.7766	NPC310013
Intermediate Similarity	0.7753	NPC474634
Intermediate Similarity	0.7753	NPC475789
Intermediate Similarity	0.7753	NPC470384
Intermediate Similarity	0.7742	NPC291484
Intermediate Similarity	0.7742	NPC11216
Intermediate Similarity	0.7742	NPC329596
Intermediate Similarity	0.7742	NPC295668
Intermediate Similarity	0.7742	NPC80561
Intermediate Similarity	0.7742	NPC204188
Intermediate Similarity	0.7742	NPC3345
Intermediate Similarity	0.7727	NPC264245
Intermediate Similarity	0.7717	NPC474668
Intermediate Similarity	0.7708	NPC288970
Intermediate Similarity	0.7708	NPC227583
Intermediate Similarity	0.7708	NPC12103
Intermediate Similarity	0.7708	NPC98457
Intermediate Similarity	0.7701	NPC84694
Intermediate Similarity	0.7701	NPC28862
Intermediate Similarity	0.7701	NPC143182
Intermediate Similarity	0.7701	NPC109546
Intermediate Similarity	0.7701	NPC81306
Intermediate Similarity	0.7701	NPC47982
Intermediate Similarity	0.7692	NPC299068
Intermediate Similarity	0.7692	NPC201273
Intermediate Similarity	0.7684	NPC144202
Intermediate Similarity	0.7674	NPC318495
Intermediate Similarity	0.7674	NPC198968
Intermediate Similarity	0.7674	NPC31037
Intermediate Similarity	0.7674	NPC155986
Intermediate Similarity	0.7667	NPC474047
Intermediate Similarity	0.7667	NPC474493
Intermediate Similarity	0.7667	NPC185568
Intermediate Similarity	0.7667	NPC238485
Intermediate Similarity	0.764	NPC1272
Intermediate Similarity	0.764	NPC49964
Intermediate Similarity	0.764	NPC470614
Intermediate Similarity	0.7629	NPC476893
Intermediate Similarity	0.7614	NPC26117
Intermediate Similarity	0.7614	NPC234193
Intermediate Similarity	0.7609	NPC475313
Intermediate Similarity	0.7604	NPC8774
Intermediate Similarity	0.7586	NPC473943
Intermediate Similarity	0.7586	NPC18603
Intermediate Similarity	0.7586	NPC76931
Intermediate Similarity	0.7586	NPC307965
Intermediate Similarity	0.7582	NPC474189
Intermediate Similarity	0.7582	NPC274448
Intermediate Similarity	0.7582	NPC474349
Intermediate Similarity	0.7582	NPC157257
Intermediate Similarity	0.7579	NPC27531
Intermediate Similarity	0.7558	NPC247325
Intermediate Similarity	0.7558	NPC321381
Intermediate Similarity	0.7558	NPC107059
Intermediate Similarity	0.7558	NPC321016
Intermediate Similarity	0.7558	NPC244488
Intermediate Similarity	0.7556	NPC113978
Intermediate Similarity	0.7553	NPC19771
Intermediate Similarity	0.7551	NPC476895
Intermediate Similarity	0.7529	NPC306727
Intermediate Similarity	0.7528	NPC47761
Intermediate Similarity	0.7528	NPC7505
Intermediate Similarity	0.7528	NPC474759
Intermediate Similarity	0.7528	NPC474683
Intermediate Similarity	0.7528	NPC82986
Intermediate Similarity	0.7528	NPC474731
Intermediate Similarity	0.7528	NPC474752
Intermediate Similarity	0.7528	NPC249423
Intermediate Similarity	0.7527	NPC470542
Intermediate Similarity	0.7527	NPC2158
Intermediate Similarity	0.7527	NPC280556
Intermediate Similarity	0.7526	NPC276103
Intermediate Similarity	0.7526	NPC103165
Intermediate Similarity	0.7526	NPC210717
Intermediate Similarity	0.7526	NPC54248
Intermediate Similarity	0.75	NPC328714
Intermediate Similarity	0.75	NPC477605
Intermediate Similarity	0.75	NPC127718
Intermediate Similarity	0.75	NPC474922
Intermediate Similarity	0.75	NPC209430
Intermediate Similarity	0.75	NPC65402
Intermediate Similarity	0.75	NPC30986
Intermediate Similarity	0.75	NPC6605
Intermediate Similarity	0.7475	NPC469942
Intermediate Similarity	0.7474	NPC234335
Intermediate Similarity	0.7474	NPC275671
Intermediate Similarity	0.7474	NPC210268
Intermediate Similarity	0.7473	NPC124172
Intermediate Similarity	0.7473	NPC231310
Intermediate Similarity	0.7449	NPC261807
Intermediate Similarity	0.7447	NPC128066
Intermediate Similarity	0.7447	NPC101886
Intermediate Similarity	0.7444	NPC296701
Intermediate Similarity	0.7444	NPC202389
Intermediate Similarity	0.7444	NPC5985
Intermediate Similarity	0.7444	NPC218616
Intermediate Similarity	0.7444	NPC30166
Intermediate Similarity	0.7444	NPC155521
Intermediate Similarity	0.7442	NPC285893
Intermediate Similarity	0.7442	NPC134847
Intermediate Similarity	0.7442	NPC304309
Intermediate Similarity	0.7442	NPC28657
Intermediate Similarity	0.7442	NPC136188
Intermediate Similarity	0.7442	NPC162742
Intermediate Similarity	0.7442	NPC22105
Intermediate Similarity	0.7442	NPC230301
Intermediate Similarity	0.7442	NPC32832
Intermediate Similarity	0.7442	NPC288035
Intermediate Similarity	0.7423	NPC476894
Intermediate Similarity	0.7419	NPC271967
Intermediate Similarity	0.7416	NPC322313
Intermediate Similarity	0.7416	NPC102253
Intermediate Similarity	0.7416	NPC236237
Intermediate Similarity	0.7412	NPC474140
Intermediate Similarity	0.74	NPC470434
Intermediate Similarity	0.74	NPC267510
Intermediate Similarity	0.74	NPC476896
Intermediate Similarity	0.7396	NPC98193
Intermediate Similarity	0.7396	NPC119379
Intermediate Similarity	0.7386	NPC477514
Intermediate Similarity	0.7386	NPC285761
Intermediate Similarity	0.7386	NPC31828
Intermediate Similarity	0.7386	NPC477522
Intermediate Similarity	0.7374	NPC119036
Intermediate Similarity	0.7368	NPC191323
Intermediate Similarity	0.7368	NPC470390
Intermediate Similarity	0.7368	NPC270511
Intermediate Similarity	0.7368	NPC245410
Intermediate Similarity	0.7368	NPC14380
Intermediate Similarity	0.7368	NPC192437
Intermediate Similarity	0.7368	NPC473956
Intermediate Similarity	0.7368	NPC475751
Intermediate Similarity	0.7363	NPC110778
Intermediate Similarity	0.7363	NPC232023
Intermediate Similarity	0.7363	NPC317458
Intermediate Similarity	0.7356	NPC240604
Intermediate Similarity	0.7356	NPC113733
Intermediate Similarity	0.7356	NPC300324
Intermediate Similarity	0.7353	NPC473543
Intermediate Similarity	0.7349	NPC160209
Intermediate Similarity	0.7347	NPC471903
Intermediate Similarity	0.7347	NPC72204
Intermediate Similarity	0.734	NPC67872
Intermediate Similarity	0.734	NPC475605
Intermediate Similarity	0.734	NPC212596
Intermediate Similarity	0.734	NPC133588
Intermediate Similarity	0.734	NPC471952
Intermediate Similarity	0.734	NPC4574
Intermediate Similarity	0.7327	NPC471889
Intermediate Similarity	0.7326	NPC469533
Intermediate Similarity	0.7326	NPC469593
Intermediate Similarity	0.7326	NPC469534
Intermediate Similarity	0.7312	NPC474970
Intermediate Similarity	0.7312	NPC139724
Intermediate Similarity	0.7312	NPC125399
Intermediate Similarity	0.7312	NPC24277
Intermediate Similarity	0.7312	NPC477668
Intermediate Similarity	0.7312	NPC71520
Intermediate Similarity	0.7312	NPC94462
Intermediate Similarity	0.7312	NPC269058
Intermediate Similarity	0.7308	NPC472219
Intermediate Similarity	0.7308	NPC472218
Intermediate Similarity	0.7308	NPC472217
Intermediate Similarity	0.7303	NPC273410
Intermediate Similarity	0.7303	NPC80530
Intermediate Similarity	0.7303	NPC472463

Drug Structure

NPD7750 OpenBabel08211712032D 39 41 0 0 1 0 0 0 0 0999 V2000 -5.0986 1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2812 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 -2.3920 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 -2.3904 1.2044 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 -4.8907 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -2.1840 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 -3.9866 -0.9057 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 -3.0085 -0.6977 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 -4.9648 -1.1136 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 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 -2.0303 -0.4898 0.0000 C 0 0 3 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 -5.6339 -0.3704 0.0000 C 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 -6.3770 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 -1.2330 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 -7.3281 -0.7305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 22 2 0 0 0 0 7 32 1 0 0 0 0 8 32 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 3 0 0 0 0 11 19 1 0 0 0 0 12 24 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 5 1 6 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 26 33 1 6 0 0 0 27 31 1 1 0 0 0 28 31 1 1 0 0 0 29 34 1 1 0 0 0 30 36 1 0 0 0 0 31 6 1 1 0 0 0 32 35 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005008
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.37
ALogP	0.2389
MLogP	4.54
XLogP	6.365
HDA	4
HBD	3
Rotatable Bonds	16
TPSA	69.92
RO5 Violation	1