NPASS drugs

Drug Information

Drug ID:	NPD8248
Drug Name:
Molecular Formula:	C40H44N2O3
Canonical SMILES:	OC(=O)CCCn1cc(c2c1cccc2)C(=O)c1cccc(c1)NC(c1ccc(cc1)CC(C)C)c1ccc(cc1)CC(C)C
Standard InCHI:	InChI=1S/C40H44N2O3/c1-27(2)23-29-14-18-31(19-15-29)39(32-20-16-30(17-21-32)24-28(3)4)41-34-10-7-9-33(25-34)40(45)36-26-42(22-8-13-38(43)44)37-12-6-5-11-35(36)37/h5-7,9-12,14-21,25-28,39,41H,8,13,22-24H2,1-4H3,(H,43,44)
Standard InCHIKey:	LACIBZRFAYFTOV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8248

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	258
0.1-0.2	1528
0.2-0.3	9355
0.3-0.4	13916
0.4-0.5	2952
0.5-0.6	1224
0.6-0.7	1302
0.7-0.8	348
0.8-0.85	7
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	0.8108	NPC284775
Intermediate Similarity	0.8083	NPC195239
Intermediate Similarity	0.8083	NPC157828
Intermediate Similarity	0.8073	NPC47190
Intermediate Similarity	0.8041	NPC11445
Intermediate Similarity	0.8031	NPC304203
Intermediate Similarity	0.8021	NPC476460
Intermediate Similarity	0.7958	NPC278434
Intermediate Similarity	0.7938	NPC267343
Intermediate Similarity	0.7903	NPC293216
Intermediate Similarity	0.7895	NPC477003
Intermediate Similarity	0.7876	NPC154339
Intermediate Similarity	0.7872	NPC213468
Intermediate Similarity	0.7868	NPC474916
Intermediate Similarity	0.7846	NPC326422
Intermediate Similarity	0.7817	NPC227582
Intermediate Similarity	0.7789	NPC252338
Intermediate Similarity	0.7772	NPC42372
Intermediate Similarity	0.7761	NPC98715
Intermediate Similarity	0.7744	NPC138370
Intermediate Similarity	0.7732	NPC321708
Intermediate Similarity	0.773	NPC114637
Intermediate Similarity	0.7727	NPC167710
Intermediate Similarity	0.7718	NPC153980
Intermediate Similarity	0.7718	NPC6865
Intermediate Similarity	0.7713	NPC469938
Intermediate Similarity	0.7696	NPC191415
Intermediate Similarity	0.7696	NPC470677
Intermediate Similarity	0.7688	NPC34837
Intermediate Similarity	0.7684	NPC55772
Intermediate Similarity	0.7673	NPC317701
Intermediate Similarity	0.7672	NPC267885
Intermediate Similarity	0.767	NPC72956
Intermediate Similarity	0.7668	NPC280290
Intermediate Similarity	0.7663	NPC242116
Intermediate Similarity	0.7656	NPC117027
Intermediate Similarity	0.7647	NPC225821
Intermediate Similarity	0.7647	NPC46225
Intermediate Similarity	0.7641	NPC473666
Intermediate Similarity	0.7632	NPC111275
Intermediate Similarity	0.7629	NPC235684
Intermediate Similarity	0.7629	NPC94752
Intermediate Similarity	0.7626	NPC202812
Intermediate Similarity	0.7624	NPC476874
Intermediate Similarity	0.7619	NPC203468
Intermediate Similarity	0.7619	NPC110500
Intermediate Similarity	0.7619	NPC149155
Intermediate Similarity	0.7617	NPC228835
Intermediate Similarity	0.7614	NPC272458
Intermediate Similarity	0.761	NPC127677
Intermediate Similarity	0.761	NPC258062
Intermediate Similarity	0.7594	NPC78020
Intermediate Similarity	0.7592	NPC126709
Intermediate Similarity	0.7592	NPC248041
Intermediate Similarity	0.7573	NPC271862
Intermediate Similarity	0.7553	NPC194411
Intermediate Similarity	0.7548	NPC471194
Intermediate Similarity	0.7548	NPC471193
Intermediate Similarity	0.7539	NPC145885
Intermediate Similarity	0.7539	NPC84827
Intermediate Similarity	0.7539	NPC157583
Intermediate Similarity	0.7539	NPC14113
Intermediate Similarity	0.7537	NPC193761
Intermediate Similarity	0.7526	NPC467063
Intermediate Similarity	0.7525	NPC216550
Intermediate Similarity	0.7524	NPC471192
Intermediate Similarity	0.7523	NPC229893
Intermediate Similarity	0.7513	NPC324091
Intermediate Similarity	0.75	NPC283219
Intermediate Similarity	0.75	NPC11126
Intermediate Similarity	0.75	NPC472293
Intermediate Similarity	0.75	NPC472116
Intermediate Similarity	0.7488	NPC300183
Intermediate Similarity	0.7487	NPC282103
Intermediate Similarity	0.7487	NPC133003
Intermediate Similarity	0.7486	NPC75540
Intermediate Similarity	0.7486	NPC212376
Intermediate Similarity	0.7486	NPC70922
Intermediate Similarity	0.7486	NPC80597
Intermediate Similarity	0.7486	NPC211572
Intermediate Similarity	0.7476	NPC478157
Intermediate Similarity	0.7476	NPC323927
Intermediate Similarity	0.7475	NPC74413
Intermediate Similarity	0.7464	NPC87856
Intermediate Similarity	0.7464	NPC75634
Intermediate Similarity	0.7464	NPC151976
Intermediate Similarity	0.7461	NPC477042
Intermediate Similarity	0.7449	NPC62749
Intermediate Similarity	0.7448	NPC68354
Intermediate Similarity	0.7441	NPC204491
Intermediate Similarity	0.7441	NPC203614
Intermediate Similarity	0.7437	NPC472292
Intermediate Similarity	0.7435	NPC469529
Intermediate Similarity	0.7435	NPC275305
Intermediate Similarity	0.7435	NPC37423
Intermediate Similarity	0.7433	NPC265100
Intermediate Similarity	0.7432	NPC259644
Intermediate Similarity	0.7432	NPC469786
Intermediate Similarity	0.7432	NPC25008
Intermediate Similarity	0.7432	NPC469763
Intermediate Similarity	0.7432	NPC469765
Intermediate Similarity	0.7432	NPC469760
Intermediate Similarity	0.7432	NPC73952
Intermediate Similarity	0.743	NPC2395
Intermediate Similarity	0.7429	NPC267965
Intermediate Similarity	0.7426	NPC67288
Intermediate Similarity	0.7426	NPC131887
Intermediate Similarity	0.7409	NPC176199
Intermediate Similarity	0.7409	NPC215795
Intermediate Similarity	0.7407	NPC63751
Intermediate Similarity	0.7407	NPC70949
Intermediate Similarity	0.7407	NPC235885
Intermediate Similarity	0.7404	NPC478158
Intermediate Similarity	0.7402	NPC471944
Intermediate Similarity	0.7398	NPC99939
Intermediate Similarity	0.7398	NPC308931
Intermediate Similarity	0.7389	NPC293917
Intermediate Similarity	0.7389	NPC81535
Intermediate Similarity	0.7389	NPC314372
Intermediate Similarity	0.7389	NPC472297
Intermediate Similarity	0.7389	NPC477004
Intermediate Similarity	0.7389	NPC472296
Intermediate Similarity	0.7385	NPC102755
Intermediate Similarity	0.7385	NPC470205
Intermediate Similarity	0.7383	NPC276657
Intermediate Similarity	0.7382	NPC477976
Intermediate Similarity	0.7371	NPC281049
Intermediate Similarity	0.7371	NPC73994
Intermediate Similarity	0.7368	NPC471943
Intermediate Similarity	0.7366	NPC260900
Intermediate Similarity	0.7366	NPC206819
Intermediate Similarity	0.7366	NPC476073
Intermediate Similarity	0.7366	NPC318065
Intermediate Similarity	0.7366	NPC41257
Intermediate Similarity	0.7366	NPC56765
Intermediate Similarity	0.736	NPC17273
Intermediate Similarity	0.736	NPC135601
Intermediate Similarity	0.736	NPC141612
Intermediate Similarity	0.7358	NPC132211
Intermediate Similarity	0.7358	NPC237188
Intermediate Similarity	0.7354	NPC474561
Intermediate Similarity	0.7354	NPC160105
Intermediate Similarity	0.7354	NPC49954
Intermediate Similarity	0.734	NPC21174
Intermediate Similarity	0.734	NPC311276
Intermediate Similarity	0.734	NPC271797
Intermediate Similarity	0.7337	NPC83111
Intermediate Similarity	0.7327	NPC102592
Intermediate Similarity	0.7327	NPC79356
Intermediate Similarity	0.7327	NPC128244
Intermediate Similarity	0.7324	NPC27041
Intermediate Similarity	0.7323	NPC17059
Intermediate Similarity	0.7322	NPC105818
Intermediate Similarity	0.7322	NPC24678
Intermediate Similarity	0.7313	NPC247735
Intermediate Similarity	0.7313	NPC472295
Intermediate Similarity	0.7313	NPC269886
Intermediate Similarity	0.7313	NPC81802
Intermediate Similarity	0.7313	NPC472210
Intermediate Similarity	0.7312	NPC469762
Intermediate Similarity	0.7308	NPC477065
Intermediate Similarity	0.7304	NPC237414
Intermediate Similarity	0.7302	NPC115232
Intermediate Similarity	0.73	NPC473763
Intermediate Similarity	0.73	NPC117244
Intermediate Similarity	0.7292	NPC314603
Intermediate Similarity	0.729	NPC477714
Intermediate Similarity	0.7286	NPC103119
Intermediate Similarity	0.7286	NPC255909
Intermediate Similarity	0.7283	NPC70406
Intermediate Similarity	0.7282	NPC300688
Intermediate Similarity	0.7282	NPC61011
Intermediate Similarity	0.7278	NPC190296
Intermediate Similarity	0.7277	NPC181502
Intermediate Similarity	0.7277	NPC85066
Intermediate Similarity	0.7273	NPC92796
Intermediate Similarity	0.7273	NPC135141
Intermediate Similarity	0.7273	NPC315555
Intermediate Similarity	0.7268	NPC83774
Intermediate Similarity	0.7268	NPC59269
Intermediate Similarity	0.726	NPC476491
Intermediate Similarity	0.726	NPC82053
Intermediate Similarity	0.7259	NPC21429
Intermediate Similarity	0.7259	NPC110158
Intermediate Similarity	0.7258	NPC469785
Intermediate Similarity	0.7255	NPC477044
Intermediate Similarity	0.7255	NPC477041
Intermediate Similarity	0.7252	NPC70155
Intermediate Similarity	0.7251	NPC82370
Intermediate Similarity	0.725	NPC95783
Intermediate Similarity	0.7249	NPC40779
Intermediate Similarity	0.7245	NPC71037
Intermediate Similarity	0.7243	NPC477715
Intermediate Similarity	0.7243	NPC251391
Intermediate Similarity	0.7241	NPC245916
Intermediate Similarity	0.724	NPC6982
Intermediate Similarity	0.7238	NPC162860
Intermediate Similarity	0.723	NPC474412
Intermediate Similarity	0.7228	NPC53947
Intermediate Similarity	0.7225	NPC54420

Drug Structure

NPD8248 OpenBabel08211713002D 47 51 0 0 0 0 0 0 0 0999 V2000 7.6449 -5.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1090 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9750 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1090 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 0.8364 0.0000 N 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 -4.1591 -1.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 -2.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 1.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -3.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 33 1 0 0 0 0 10 34 2 0 0 0 0 11 35 2 0 0 0 0 12 37 2 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 29 2 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 2 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 31 2 0 0 0 0 19 31 1 0 0 0 0 20 32 2 0 0 0 0 21 32 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 36 2 0 0 0 0 26 42 1 0 0 0 0 31 39 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 37 42 1 0 0 0 0 38 43 2 0 0 0 0 38 44 1 0 0 0 0 39 41 1 0 0 0 0 40 45 2 0 0 0 0 41 46 1 0 0 0 0 44 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012790
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	178077
ChEBI
CAS Number

Drug Properties

Molecular Weight	600.34
ALogP	0.5854
MLogP	5.31
XLogP	13.353
HDA	5
HBD	2
Rotatable Bonds	19
TPSA	71.33
RO5 Violation	2